Normal modes of the Caae conformer of RDX. Table includes plots of the activity of various internal degrees of freedom, as well as an mpeg animation of the respective eigenmode.
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Forcefield by Boyd, Politzer and Gravelle |
Experimental results |
Computational results |
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|
Rey-Lafon, Trinquecoste, Cavagnat, Forel, Chim Phys Chem Biol 68, 1533 (1971). |
Sewell, Thompson, JCP99,
2661, 1993 |
Rice, Chabalowski,
JPC101, 8720, 1997 |
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|
description |
Projection
of mode onto degrees of freedom |
Active degrees of freedom |
k(cm^-1) mpeg |
IR |
Raman |
MM forcefield |
DFT |
|
NO2 twist |
CNNO torsion |
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|
NO2 twist |
CNNO torsion |
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|
|
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|
NO2 twist |
CNNO torsions |
|
|
38(2) |
44 |
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|
Ring mode |
CNCH torsions |
|
|
41 |
60 |
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|
NO2 wag |
CNNO torsion |
|
|
52(2) |
63 |
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|
NO2 wag |
CNCH torsions |
|
90 |
57 |
74 |
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|
NO2 wag |
CNNO torsion, (CNC)-N wag |
|
|
|
93 |
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|
NO2 wag |
, CNNO torsions |
104 |
106 |
|
107 |
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|
NO2 wag |
CNNO torsions |
|
|
|
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|
NO2 wag and
rock |
CNNO torsions, NCH bends |
|
|
178(2) |
209 |
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|
NO2 rock |
CNNO torsion, CNN bends,
CNH bends |
208 |
205 |
249 |
229 |
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|
NO2 rock and
wag |
CNNO torsions, CNCH
torsions, CNN bends, CNH bends, CH bonds |
223 |
224 |
257 |
|
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|
NO2 wag |
CNNO torsions, (CNC)-N
wag, NCN bends, ONO bends, CH bonds |
|
|
261(2) |
|
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|
Ring mode |
CNNO torsions, CNN bends,
NCH bends, CH bonds |
|
|
|
290 |
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|
Ring mode |
CNCN torsions, CNN bends,
CNC bends, CH bonds |
345 |
347 |
316(2) |
|
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|
Ring mode |
CNCN, NCN |
|
|
343 |
325 |
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|
Ring mode |
CNCN, CNN, CNCH |
410 |
414 |
|
371 |
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|
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|
424(2) |
403 |
|
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|
|
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|
438(2) |
406 |
|
NO2 sway |
CNN, NNO |
461 |
463 |
441 |
438 |
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|
NO2 sway |
NNO, CNCN |
486 |
486 |
495 |
463 |
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Ring mode |
NNO, CNCN, CNN |
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Ring bending |
NCN, NNO |
|
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|
NO2 scissors |
ONO, CNCH |
588 |
589 |
582 |
579 |
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|
NO2 scissors |
NCN, CNN,ONO |
602 |
605 |
|
588 |
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|
|
|
|
|
|
|
|
610 |
|
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|
|
|
|
|
648(2) |
651 |
|
NO2 scissors |
ONO |
670 |
669 |
|
676 |
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CH2 wag |
CNCH, NCN, NCH |
|
|
|
|
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|
CH2 wag |
CNCH |
738 |
739 |
741(2) |
756 |
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|
NO2 scissors |
ONO |
755 |
756 |
776(2) |
761 |
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|
NO2 scissors,
CH2 rock |
ONO |
|
|
|
769 |
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|
Ring mode |
CNN |
783 |
786 |
807 |
803 |
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|
CH2 rock |
CNN, NCN, CN |
844 |
847 |
|
855 |
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|
|
|
|
|
853 |
855 |
877 |
870 |
|
|
|
|
|
883 |
884 |
|
896 |
|
CH2 twist |
NCH |
915 |
920 |
|
909 |
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|
CH2 twist |
NCH |
926 |
|
|
937 |
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|
CH2 twist |
NCN, NO, NN |
947 |
943 |
957 |
951 |
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|
CH2 twist |
NCH |
1019 |
1029 |
1027(2) |
1011 |
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|
CH2 rock |
NCH |
|
|
|
1036 |
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CH2 twist |
NCH |
1040 |
|
1038(2) |
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CH2 twist |
CNN |
|
|
1052 |
|
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CH2 scissor |
NCH, CN |
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