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

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

B3PW91/6-31G*

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	2912	50	A_g	2862
3	A_g	1685	2	A_g	1683
4	A_g	1463	7	A_g	1456
5	A_g	1393	-4	A_g	1397
6	A_g	1017	-10	A_g	1027
7	A_g	669	-21	A_g	690
8	A_g	403	-8	A_g	411
9	A_u	2948	-27	A_u	2975
10	A_u	1429	-35	A_u	1464
11	A_u	984	5	A_u	979
12	A_u	149	-33	A_u	182
13	A_u	50		A_u
14	B_1g	3030	31	B_1g	2999
15	B_1g	2902	2	B_1g	2900
16	B_1g	1434	-22	B_1g	1456
17	B_1g	1366	-8	B_1g	1374
18	B_1g	1235	-34	B_1g	1269
19	B_1g	914	-33	B_1g	947
20	B_1g	471	-34	B_1g	505
21	B_1u	2952	22	B_1u	2930
22	B_1u	1458	-2	B_1u	1460
23	B_1u	1068	40	B_1u	1028
24	B_1u	330	63	B_1u	267
25	B_1u	122		B_1u
26	B_2g	2952	-47	B_2g	2999
27	B_2g	1451	-5	B_2g	1456
28	B_2g	1055	-16	B_2g	1071
29	B_2g	498	87	B_2g	411
30	B_2g	167		B_2g
31	B_2u	3045	39	B_2u	3006
32	B_2u	2904	25	B_2u	2879
33	B_2u	1460	7	B_2u	1453
34	B_2u	1376	-6	B_2u	1382
35	B_2u	1130	-35	B_2u	1165
36	B_2u	941	-31	B_2u	972
37	B_2u	331	150	B_2u	181
38	B_3g	2949	-50	B_3g	2999
39	B_3g	1437	-19	B_3g	1456
40	B_3g	922	-25	B_3g	947
41	B_3g	75		B_3g
42	B_3u	3032	26	B_3u	3006
43	B_3u	2907	28	B_3u	2879
44	B_3u	1453	-7	B_3u	1460
45	B_3u	1369	-13	B_3u	1382
46	B_3u	1154	-18	B_3u	1172
47	B_3u	873	-29	B_3u	902
48	B_3u	392	-2	B_3u	394

The calculated vibrational frequencies were scaled by 0.9567

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.