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

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

B3LYP/cc-pVTZ

Frequency in cm^-1

	Calculated			Experimental
Mode Number	Symmetry	Frequency	diff	Symmetry	Frequency	Comment
1	A_g	3041	42	A_g	2999
2	A_g	2909	47	A_g	2862
3	A_g	1670	-13	A_g	1683
4	A_g	1454	-2	A_g	1456
5	A_g	1384	-13	A_g	1397
6	A_g	1018	-9	A_g	1027
7	A_g	663	-27	A_g	690
8	A_g	405	-6	A_g	411
9	A_u	2931	-44	A_u	2975
10	A_u	1422	-42	A_u	1464
11	A_u	987	8	A_u	979
12	A_u	151	-31	A_u	182
13	A_u	42		A_u
14	B_1g	3021	22	B_1g	2999
15	B_1g	2900	-0	B_1g	2900
16	B_1g	1426	-30	B_1g	1456
17	B_1g	1356	-18	B_1g	1374
18	B_1g	1231	-38	B_1g	1269
19	B_1g	914	-33	B_1g	947
20	B_1g	478	-27	B_1g	505
21	B_1u	2934	4	B_1u	2930
22	B_1u	1449	-11	B_1u	1460
23	B_1u	1067	39	B_1u	1028
24	B_1u	331	64	B_1u	267
25	B_1u	123		B_1u
26	B_2g	2935	-64	B_2g	2999
27	B_2g	1442	-14	B_2g	1456
28	B_2g	1062	-9	B_2g	1071
29	B_2g	508	97	B_2g	411
30	B_2g	161		B_2g
31	B_2u	3040	34	B_2u	3006
32	B_2u	2901	22	B_2u	2879
33	B_2u	1451	-2	B_2u	1453
34	B_2u	1368	-14	B_2u	1382
35	B_2u	1112	-53	B_2u	1165
36	B_2u	943	-29	B_2u	972
37	B_2u	333	152	B_2u	181
38	B_3g	2932	-67	B_3g	2999
39	B_3g	1430	-26	B_3g	1456
40	B_3g	926	-21	B_3g	947
41	B_3g	80		B_3g
42	B_3u	3023	17	B_3u	3006
43	B_3u	2905	26	B_3u	2879
44	B_3u	1444	-16	B_3u	1460
45	B_3u	1363	-19	B_3u	1382
46	B_3u	1153	-19	B_3u	1172
47	B_3u	865	-37	B_3u	902
48	B_3u	399	5	B_3u	394

The calculated vibrational frequencies were scaled by 0.9651

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.