IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C₆H₁₂ (2-Butene, 2,3-dimethyl-)

mPW1PW91/cc-pVDZ

Frequency in cm^-1

	Calculated			Experimental
Mode Number	Symmetry	Frequency	diff	Symmetry	Frequency	Comment
1	A_g	3062	63	A_g	2999
2	A_g	2923	61	A_g	2862
3	A_g	1697	14	A_g	1683
4	A_g	1418	-38	A_g	1456
5	A_g	1354	-43	A_g	1397
6	A_g	1000	-27	A_g	1027
7	A_g	677	-13	A_g	690
8	A_g	398	-13	A_g	411
9	A_u	2970	-5	A_u	2975
10	A_u	1384	-80	A_u	1464
11	A_u	964	-15	A_u	979
12	A_u	150	-32	A_u	182
13	A_u	65		A_u
14	B_1g	3049	50	B_1g	2999
15	B_1g	2914	14	B_1g	2900
16	B_1g	1387	-69	B_1g	1456
17	B_1g	1342	-32	B_1g	1374
18	B_1g	1234	-35	B_1g	1269
19	B_1g	904	-43	B_1g	947
20	B_1g	476	-29	B_1g	505
21	B_1u	2971	41	B_1u	2930
22	B_1u	1412	-48	B_1u	1460
23	B_1u	1047	19	B_1u	1028
24	B_1u	330	63	B_1u	267
25	B_1u	129		B_1u
26	B_2g	2972	-27	B_2g	2999
27	B_2g	1406	-50	B_2g	1456
28	B_2g	1038	-33	B_2g	1071
29	B_2g	500	89	B_2g	411
30	B_2g	172		B_2g
31	B_2u	3061	55	B_2u	3006
32	B_2u	2916	37	B_2u	2879
33	B_2u	1413	-40	B_2u	1453
34	B_2u	1340	-42	B_2u	1382
35	B_2u	1142	-23	B_2u	1165
36	B_2u	926	-46	B_2u	972
37	B_2u	328	147	B_2u	181
38	B_3g	2970	-29	B_3g	2999
39	B_3g	1392	-64	B_3g	1456
40	B_3g	903	-44	B_3g	947
41	B_3g	84		B_3g
42	B_3u	3050	44	B_3u	3006
43	B_3u	2918	39	B_3u	2879
44	B_3u	1409	-51	B_3u	1460
45	B_3u	1332	-50	B_3u	1382
46	B_3u	1140	-32	B_3u	1172
47	B_3u	880	-22	B_3u	902
48	B_3u	391	-3	B_3u	394

The calculated vibrational frequencies were scaled by 0.9583

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.