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

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

BLYP/3-21G*

Frequency in cm^-1

	Calculated			Experimental
Mode Number	Symmetry	Frequency	diff	Symmetry	Frequency	Comment
1	A_g	3069	70	A_g	2999
2	A_g	2940	78	A_g	2862
3	A_g	1667	-16	A_g	1683
4	A_g	1517	61	A_g	1456
5	A_g	1429	32	A_g	1397
6	A_g	1043	16	A_g	1027
7	A_g	646	-44	A_g	690
8	A_g	409	-2	A_g	411
9	A_u	2962	-13	A_u	2975
10	A_u	1501	37	A_u	1464
11	A_u	1028	49	A_u	979
12	A_u	158	-24	A_u	182
13	A_u	130		A_u
14	B_1g	3052	53	B_1g	2999
15	B_1g	2930	30	B_1g	2900
16	B_1g	1499	43	B_1g	1456
17	B_1g	1397	23	B_1g	1374
18	B_1g	1218	-51	B_1g	1269
19	B_1g	934	-13	B_1g	947
20	B_1g	482	-23	B_1g	505
21	B_1u	2968	38	B_1u	2930
22	B_1u	1526	66	B_1u	1460
23	B_1u	1106	78	B_1u	1028
24	B_1u	323	56	B_1u	267
25	B_1u	129		B_1u
26	B_2g	2967	-32	B_2g	2999
27	B_2g	1522	66	B_2g	1456
28	B_2g	1088	17	B_2g	1071
29	B_2g	480	69	B_2g	411
30	B_2g	195		B_2g
31	B_2u	3068	62	B_2u	3006
32	B_2u	2932	53	B_2u	2879
33	B_2u	1522	69	B_2u	1453
34	B_2u	1419	37	B_2u	1382
35	B_2u	1092	-73	B_2u	1165
36	B_2u	959	-13	B_2u	972
37	B_2u	339	158	B_2u	181
38	B_3g	2963	-36	B_3g	2999
39	B_3g	1506	50	B_3g	1456
40	B_3g	968	21	B_3g	947
41	B_3g	111		B_3g
42	B_3u	3054	48	B_3u	3006
43	B_3u	2936	57	B_3u	2879
44	B_3u	1516	56	B_3u	1460
45	B_3u	1411	29	B_3u	1382
46	B_3u	1180	8	B_3u	1172
47	B_3u	851	-51	B_3u	902
48	B_3u	399	5	B_3u	394

The calculated vibrational frequencies were scaled by 0.9935

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.