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

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

BLYP/6-31G

Frequency in cm^-1

	Calculated			Experimental
Mode Number	Symmetry	Frequency	diff	Symmetry	Frequency	Comment
1	A_g	3067	68	A_g	2999
2	A_g	2927	65	A_g	2862
3	A_g	1668	-15	A_g	1683
4	A_g	1500	44	A_g	1456
5	A_g	1427	30	A_g	1397
6	A_g	1042	15	A_g	1027
7	A_g	663	-27	A_g	690
8	A_g	413	2	A_g	411
9	A_u	2954	-21	A_u	2975
10	A_u	1472	8	A_u	1464
11	A_u	1020	41	A_u	979
12	A_u	152	-30	A_u	182
13	A_u	83		A_u
14	B_1g	3050	51	B_1g	2999
15	B_1g	2916	16	B_1g	2900
16	B_1g	1475	19	B_1g	1456
17	B_1g	1396	22	B_1g	1374
18	B_1g	1242	-27	B_1g	1269
19	B_1g	939	-8	B_1g	947
20	B_1g	487	-18	B_1g	505
21	B_1u	2959	29	B_1u	2930
22	B_1u	1496	36	B_1u	1460
23	B_1u	1105	77	B_1u	1028
24	B_1u	333	66	B_1u	267
25	B_1u	119		B_1u
26	B_2g	2959	-40	B_2g	2999
27	B_2g	1490	34	B_2g	1456
28	B_2g	1088	17	B_2g	1071
29	B_2g	506	95	B_2g	411
30	B_2g	172		B_2g
31	B_2u	3066	60	B_2u	3006
32	B_2u	2918	39	B_2u	2879
33	B_2u	1498	45	B_2u	1453
34	B_2u	1416	34	B_2u	1382
35	B_2u	1120	-45	B_2u	1165
36	B_2u	969	-3	B_2u	972
37	B_2u	339	158	B_2u	181
38	B_3g	2955	-44	B_3g	2999
39	B_3g	1479	23	B_3g	1456
40	B_3g	961	14	B_3g	947
41	B_3g	90		B_3g
42	B_3u	3052	46	B_3u	3006
43	B_3u	2921	42	B_3u	2879
44	B_3u	1492	32	B_3u	1460
45	B_3u	1408	26	B_3u	1382
46	B_3u	1183	11	B_3u	1172
47	B_3u	872	-30	B_3u	902
48	B_3u	409	15	B_3u	394

The calculated vibrational frequencies were scaled by 0.9924

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.