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

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

B3LYP/6-31G**

Frequency in cm^-1

	Calculated			Experimental
Mode Number	Symmetry	Frequency	diff	Symmetry	Frequency	Comment
1	A_g	3045	46	A_g	2999
2	A_g	2911	49	A_g	2862
3	A_g	1679	-4	A_g	1683
4	A_g	1459	3	A_g	1456
5	A_g	1390	-7	A_g	1397
6	A_g	1018	-9	A_g	1027
7	A_g	664	-26	A_g	690
8	A_g	404	-7	A_g	411
9	A_u	2941	-34	A_u	2975
10	A_u	1426	-38	A_u	1464
11	A_u	985	6	A_u	979
12	A_u	150	-32	A_u	182
13	A_u	65		A_u
14	B_1g	3028	29	B_1g	2999
15	B_1g	2901	1	B_1g	2900
16	B_1g	1431	-25	B_1g	1456
17	B_1g	1363	-11	B_1g	1374
18	B_1g	1230	-39	B_1g	1269
19	B_1g	915	-32	B_1g	947
20	B_1g	475	-30	B_1g	505
21	B_1u	2945	15	B_1u	2930
22	B_1u	1453	-7	B_1u	1460
23	B_1u	1069	41	B_1u	1028
24	B_1u	331	64	B_1u	267
25	B_1u	127		B_1u
26	B_2g	2945	-54	B_2g	2999
27	B_2g	1448	-8	B_2g	1456
28	B_2g	1056	-15	B_2g	1071
29	B_2g	500	89	B_2g	411
30	B_2g	170		B_2g
31	B_2u	3045	39	B_2u	3006
32	B_2u	2903	24	B_2u	2879
33	B_2u	1456	3	B_2u	1453
34	B_2u	1373	-9	B_2u	1382
35	B_2u	1118	-47	B_2u	1165
36	B_2u	941	-31	B_2u	972
37	B_2u	331	150	B_2u	181
38	B_3g	2942	-57	B_3g	2999
39	B_3g	1434	-22	B_3g	1456
40	B_3g	924	-23	B_3g	947
41	B_3g	88		B_3g
42	B_3u	3029	23	B_3u	3006
43	B_3u	2906	27	B_3u	2879
44	B_3u	1449	-11	B_3u	1460
45	B_3u	1367	-15	B_3u	1382
46	B_3u	1154	-18	B_3u	1172
47	B_3u	867	-35	B_3u	902
48	B_3u	397	3	B_3u	394

The calculated vibrational frequencies were scaled by 0.9608

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.