National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

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XX	H-bond dimers
XXI	Oddities

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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for S₄N₄ (Tetrasulfur tetranitride)

A = HF/6-31G*

B = MP2/6-31G*

scale factors=0.8985, 0.943

	symmetry			frequency (cm-1)					reduced mass (amu)					IR Intensity (km mol-1)
mode number	A	B		A	B	diff.	ratio		A	B	diff.	ratio		A	B	diff.	ratio
1	A1	A1		740	597	143.3	1.240		15.807	14.471	1.336	1.092		0.00	0.00	0.00
2	A1	A1		581	507	73.9	1.146		26.009	31.823	-5.814	0.817		0.00	0.00	0.00
3	A1	A1		220	132	88.3	1.670		31.003	29.906	1.098	1.037		0.00	0.00	0.00
4	A2	A2		785	623	162.3	1.261		16.177	15.586	0.591	1.038		0.00	0.00	0.00
5	A2	A2		294	99	195.2	2.971		16.006	15.822	0.184	1.012		0.00	0.00	0.00
6	B1	B1		748	623	125.2	1.201		18.271	20.031	-1.760	0.912		0.00	0.00	0.00
7	B1	B1		366	264	101.4	1.384		20.851	18.951	1.901	1.100		0.00	0.00	0.00
8	B2	B2		986	892	94.0	1.105		15.747	15.821	-0.074	0.995		152.06	29.46	122.59	5.161
9	B2	B2		577	477	99.4	1.208		15.109	15.081	0.028	1.002		132.16	76.65	55.51	1.724
10	B2	B2		176	135	40.6	1.301		31.068	30.902	0.166	1.005		2.24	0.98	1.26	2.289
11	E	E		741	2018	-1276.7	0.367		18.134	16.335	1.799	1.110		98.67	18739.56	-18640.89	0.005
12	E	E		741	2018	-1276.7	0.367		18.134	16.335	1.799	1.110		98.67	18739.56	-18640.89	0.005
13	E	E		700	759	-59.2	0.922		14.745	19.248	-4.503	0.766		107.03	201.38	-94.34	0.532
14	E	E		700	759	-59.2	0.922		14.745	19.248	-4.503	0.766		107.03	201.38	-94.34	0.532
15	E	E		545	492	53.6	1.109		26.066	14.397	11.669	1.811		1.73	166.71	-164.98	0.010
16	E	E		545	492	53.6	1.109		26.066	14.397	11.669	1.810		1.73	166.71	-164.98	0.010
17	E	E		319	408	-88.8	0.782		16.512	25.355	-8.843	0.651		84.34	0.51	83.83	165.693
18	E	E		319	408	-88.8	0.782		16.512	25.355	-8.843	0.651		84.34	0.51	83.83	165.693
scaled by				0.8985	0.943

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.