National Institute of Standards and Technology

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

I	Introduction
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III	Calculated data
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XVIII	Bad calculations
XIX	Index of properties
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 C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)

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	Ag	Ag		2921	2996	-75.6	0.975		1.101	1.103	-0.002	0.999		0.00	0.00	0.00
2	Ag	Ag		2900	2941	-41.1	0.986		1.076	1.086	-0.010	0.991		0.00	0.00	0.00
3	Ag	Ag		2883	2928	-44.6	0.985		1.074	1.062	0.012	1.011		0.00	0.00	0.00
4	Ag	Ag		2864	2913	-48.2	0.983		1.036	1.035	0.001	1.001		0.00	0.00	0.00
5	Ag	Ag		1481	1471	10.1	1.007		1.129	1.048	0.081	1.077		0.00	0.00	0.00
6	Ag	Ag		1474	1465	9.0	1.006		1.048	1.118	-0.071	0.937		0.00	0.00	0.00
7	Ag	Ag		1404	1380	24.3	1.018		1.322	1.303	0.019	1.015		0.00	0.00	0.00
8	Ag	Ag		1354	1334	19.9	1.015		1.381	1.459	-0.078	0.947		0.00	0.00	0.00
9	Ag	Ag		1228	1216	12.3	1.010		1.411	1.442	-0.031	0.978		0.00	0.00	0.00
10	Ag	Ag		1072	1094	-22.0	0.980		2.392	2.254	0.139	1.061		0.00	0.00	0.00
11	Ag	Ag		935	928	7.5	1.008		1.122	1.118	0.005	1.004		0.00	0.00	0.00
12	Ag	Ag		853	856	-3.6	0.996		3.739	3.504	0.235	1.067		0.00	0.00	0.00
13	Ag	Ag		644	637	7.3	1.011		3.143	3.300	-0.158	0.952		0.00	0.00	0.00
14	Ag	Ag		300	295	5.3	1.018		2.796	2.795	0.001	1.000		0.00	0.00	0.00
15	Au	Au		2921	2999	-77.6	0.974		1.103	1.103	-0.000	1.000		102.80	49.24	53.57	2.088
16	Au	Au		2887	2926	-39.6	0.986		1.059	1.059	0.001	1.001		89.70	55.95	33.75	1.603
17	Au	Au		1478	1472	5.7	1.004		1.062	1.056	0.007	1.006		1.04	2.60	-1.55	0.402
18	Au	Au		1461	1446	14.9	1.010		1.083	1.083	0.000	1.000		2.76	5.58	-2.81	0.496
19	Au	Au		1287	1259	28.5	1.023		1.528	1.575	-0.047	0.970		1.84	1.06	0.78	1.729
20	Au	Au		1141	1128	13.4	1.012		1.253	1.241	0.012	1.010		0.46	0.38	0.08	1.198
21	Au	Au		986	977	8.9	1.009		1.084	1.081	0.002	1.002		1.91	3.43	-1.51	0.558
22	Au	Au		873	880	-7.2	0.992		2.105	2.108	-0.003	0.999		0.36	0.01	0.35	37.766
23	Au	Au		251	261	-9.8	0.963		1.488	1.193	0.295	1.247		0.01	0.02	-0.00	0.905
24	Au	Au		229	234	-5.4	0.977		1.360	1.744	-0.385	0.780		0.05	0.13	-0.08	0.355
25	Bg	Bg		2926	2999	-73.0	0.976		1.108	1.103	0.005	1.004		0.00	0.00	0.00
26	Bg	Bg		2920	2983	-62.8	0.979		1.104	1.109	-0.004	0.996		0.00	0.00	0.00
27	Bg	Bg		1474	1470	4.7	1.003		1.049	1.050	-0.000	1.000		0.00	0.00	0.00
28	Bg	Bg		1267	1237	30.2	1.024		1.354	1.364	-0.010	0.992		0.00	0.00	0.00
29	Bg	Bg		1240	1199	40.4	1.034		1.409	1.404	0.005	1.003		0.00	0.00	0.00
30	Bg	Bg		1113	1105	7.4	1.007		1.811	1.850	-0.040	0.979		0.00	0.00	0.00
31	Bg	Bg		894	908	-13.2	0.985		2.149	2.087	0.062	1.030		0.00	0.00	0.00
32	Bg	Bg		789	781	7.4	1.010		1.266	1.275	-0.010	0.992		0.00	0.00	0.00
33	Bg	Bg		369	367	1.7	1.005		1.871	1.843	0.028	1.015		0.00	0.00	0.00
34	Bg	Bg		250	265	-15.0	0.943		1.070	1.072	-0.003	0.997		0.00	0.00	0.00
35	Bu	Bu		2935	2998	-62.5	0.979		1.104	1.103	0.001	1.001		179.58	87.34	92.24	2.056
36	Bu	Bu		2916	2985	-68.6	0.977		1.105	1.108	-0.003	0.998		77.01	35.82	41.19	2.150
37	Bu	Bu		2884	2935	-50.9	0.983		1.090	1.089	0.002	1.002		23.24	29.28	-6.04	0.794
38	Bu	Bu		2864	2913	-48.1	0.983		1.036	1.035	0.001	1.001		72.49	46.25	26.24	1.567
39	Bu	Bu		1474	1471	3.4	1.002		1.045	1.044	0.001	1.001		8.65	12.32	-3.67	0.702
40	Bu	Bu		1405	1382	23.1	1.017		1.293	1.274	0.019	1.015		3.96	7.37	-3.41	0.537
41	Bu	Bu		1353	1318	34.4	1.026		1.579	1.572	0.007	1.005		8.35	8.41	-0.06	0.993
42	Bu	Bu		1278	1240	38.2	1.031		1.378	1.450	-0.072	0.950		2.22	1.15	1.07	1.927
43	Bu	Bu		1174	1164	9.5	1.008		2.195	2.314	-0.119	0.949		0.14	0.13	0.01	1.081
44	Bu	Bu		1012	1024	-12.0	0.988		1.929	1.826	0.103	1.057		0.45	0.32	0.13	1.410
45	Bu	Bu		882	878	3.8	1.004		1.268	1.276	-0.007	0.994		0.93	2.83	-1.89	0.331
46	Bu	Bu		756	769	-12.9	0.983		2.475	2.414	0.061	1.025		1.18	1.78	-0.60	0.662
47	Bu	Bu		414	413	0.6	1.001		1.610	1.605	0.005	1.003		0.08	0.19	-0.10	0.447
48	Bu	Bu		65i	89i	23.8	0.732		2.361	2.327	0.035	1.015		0.00	0.00	0.00	1.545
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.