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.

Forcefield by Boyd, Politzer and Gravelle				Experimental results		Computational results
				Rey-Lafon, Trinquecoste, Cavagnat, Forel, Chim Phys Chem Biol 68, 1533 (1971).		Sewell, Thompson, JCP99, 2661, 1993	Rice, Chabalowski, JPC101, 8720, 1997
description	Projection of mode onto degrees of freedom	Active degrees of freedom	k(cm^-1) mpeg	IR	Raman	MM forcefield	DFT
NO2 twist	8	CNNO torsion	28
NO2 twist	9	CNNO torsion	28
NO2 twist	7	CNNO torsions	32			38(2)	44
Ring mode	10	CNCH torsions	39			41	60
NO2 wag	11	CNNO torsion	39			52(2)	63
NO2 wag	12	CNCH torsions	46		90	57	74
NO2 wag	13	CNNO torsion, (CNC)-N wag	98				93
NO2 wag	14	, CNNO torsions	105	104	106		107
NO2 wag	15	CNNO torsions	137
NO2 wag and rock	16	CNNO torsions, NCH bends	177			178(2)	209
NO2 rock	17	CNNO torsion, CNN bends, CNH bends	221	208	205	249	229
NO2 rock and wag	18	CNNO torsions, CNCH torsions, CNN bends, CNH bends, CH bonds	241	223	224	257
NO2 wag	19	CNNO torsions, (CNC)-N wag, NCN bends, ONO bends, CH bonds	289			261(2)
Ring mode	20	CNNO torsions, CNN bends, NCH bends, CH bonds	294				290
Ring mode	21	CNCN torsions, CNN bends, CNC bends, CH bonds	319	345	347	316(2)
Ring mode	22	CNCN, NCN	381			343	325
Ring mode	23	CNCN, CNN, CNCH	401	410	414		371
						424(2)	403
						438(2)	406
NO2 sway	24	CNN, NNO	475	461	463	441	438
NO2 sway	25	NNO, CNCN	494	486	486	495	463
Ring mode	26	NNO, CNCN, CNN	512
Ring bending	27	NCN, NNO	538
NO2 scissors	29	ONO, CNCH	594	588	589	582	579
NO2 scissors	28	NCN, CNN,ONO	603	602	605		588
							610
						648(2)	651
NO2 scissors	30	ONO	690	670	669		676
CH2 wag	31	CNCH, NCN, NCH	708
CH2 wag	32	CNCH	713	738	739	741(2)	756
NO2 scissors	33	ONO	758	755	756	776(2)	761
NO2 scissors, CH2 rock	34	ONO	765				769
Ring mode	35	CNN	795	783	786	807	803
CH2 rock	36	CNN, NCN, CN	847	844	847		855
				853	855	877	870
				883	884		896
CH2 twist	37	NCH	914	915	920		909
CH2 twist	38	NCH	933	926			937
CH2 twist	39	NCN, NO, NN	939	947	943	957	951
CH2 twist	40	NCH	998	1019	1029	1027(2)	1011
CH2 rock	41	NCH	1015				1036
CH2 twist	42	NCH	1029	1040		1038(2)
CH2 twist	43	CNN	1061			1052
CH2 scissor	44	NCH, CN	1140			1165(3)	1153
CH2 scissor	45	NCH,CN, CNCN	1150				1230
CH2 scissor	48	HCH	1279	1219	1214		1238
CH2 scissor	47	HCH	1282	1234	1232	1285	1270
CH2 scissor	46	HCH	1288	1275	1273	1290(2)	1296
				1310	1309		1299
							1337
CN stretch	50	CN, NCH	1376	1352	1346	1335(2)	1362(2)
CN stretch	49	CN, CNCN	1377	1377	1377		1374
				1389	1387	1382	1406
CN stretch	51	CN, NCH	1414	1423	1422		1420
				1434	1433		1468
				1459	1456	1466	1480
					1508		1496
NN stretch	57	NN, CNNO	1548	1532	1538	1519(2)
NN stretch	55	NN	1566	1540		1554(3)
NN stretch	54	NN	1574	1573	1570
NO stretch	52	NO, NNO	1593	1598	1593		1623
NO stretch	53	NO, NNO	1597				1648
NO stretch	56	NO, NNO	1600				1668
CH stretches	58	CH	3001	2948	2949
CH stretches	59	CH	3001	3001	3001	2982(3)	3015
CH stretches	60	CH	3002				3016
CH stretches	62	CH	3056	3066	3067	3051(3)	3081
CH stretches	61	CH	3057	3075	3075		3199
CH stretches	63	CH	3060