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

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

B3LYP/3-21G

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	2932	70	A_g	2862
3	A_g	1686	3	A_g	1683
4	A_g	1511	55	A_g	1456
5	A_g	1428	31	A_g	1397
6	A_g	1044	17	A_g	1027
7	A_g	651	-39	A_g	690
8	A_g	408	-3	A_g	411
9	A_u	2958	-17	A_u	2975
10	A_u	1492	28	A_u	1464
11	A_u	1025	46	A_u	979
12	A_u	156	-26	A_u	182
13	A_u	119		A_u
14	B_1g	3042	43	B_1g	2999
15	B_1g	2923	23	B_1g	2900
16	B_1g	1489	33	B_1g	1456
17	B_1g	1395	21	B_1g	1374
18	B_1g	1227	-42	B_1g	1269
19	B_1g	935	-12	B_1g	947
20	B_1g	482	-23	B_1g	505
21	B_1u	2964	34	B_1u	2930
22	B_1u	1517	57	B_1u	1460
23	B_1u	1104	76	B_1u	1028
24	B_1u	325	58	B_1u	267
25	B_1u	126		B_1u
26	B_2g	2963	-36	B_2g	2999
27	B_2g	1513	57	B_2g	1456
28	B_2g	1093	22	B_2g	1071
29	B_2g	489	78	B_2g	411
30	B_2g	187		B_2g
31	B_2u	3061	55	B_2u	3006
32	B_2u	2925	46	B_2u	2879
33	B_2u	1513	60	B_2u	1453
34	B_2u	1415	33	B_2u	1382
35	B_2u	1101	-64	B_2u	1165
36	B_2u	963	-9	B_2u	972
37	B_2u	338	157	B_2u	181
38	B_3g	2959	-40	B_3g	2999
39	B_3g	1497	41	B_3g	1456
40	B_3g	966	19	B_3g	947
41	B_3g	105		B_3g
42	B_3u	3044	38	B_3u	3006
43	B_3u	2928	49	B_3u	2879
44	B_3u	1507	47	B_3u	1460
45	B_3u	1408	26	B_3u	1382
46	B_3u	1180	8	B_3u	1172
47	B_3u	855	-47	B_3u	902
48	B_3u	399	5	B_3u	394

The calculated vibrational frequencies were scaled by 0.9649

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.