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

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

HF/3-21G

Frequency in cm^-1

	Calculated			Experimental
Mode Number	Symmetry	Frequency	diff	Symmetry	Frequency	Comment
1	A_g	3021	22	A_g	2999
2	A_g	2891	29	A_g	2862
3	A_g	1722	39	A_g	1683
4	A_g	1519	63	A_g	1456
5	A_g	1447	50	A_g	1397
6	A_g	1062	35	A_g	1027
7	A_g	638	-52	A_g	690
8	A_g	404	-7	A_g	411
9	A_u	2912	-63	A_u	2975
10	A_u	1497	33	A_u	1464
11	A_u	1038	59	A_u	979
12	A_u	152	-30	A_u	182
13	A_u	57		A_u
14	B_1g	2989	-10	B_1g	2999
15	B_1g	2881	-19	B_1g	2900
16	B_1g	1495	39	B_1g	1456
17	B_1g	1415	41	B_1g	1374
18	B_1g	1231	-38	B_1g	1269
19	B_1g	935	-12	B_1g	947
20	B_1g	479	-26	B_1g	505
21	B_1u	2920	-10	B_1u	2930
22	B_1u	1524	64	B_1u	1460
23	B_1u	1117	89	B_1u	1028
24	B_1u	337	70	B_1u	267
25	B_1u	120		B_1u
26	B_2g	2919	-80	B_2g	2999
27	B_2g	1518	62	B_2g	1456
28	B_2g	1120	49	B_2g	1071
29	B_2g	519	108	B_2g	411
30	B_2g	153		B_2g
31	B_2u	3020	14	B_2u	3006
32	B_2u	2883	4	B_2u	2879
33	B_2u	1517	64	B_2u	1453
34	B_2u	1432	50	B_2u	1382
35	B_2u	1095	-70	B_2u	1165
36	B_2u	962	-10	B_2u	972
37	B_2u	330	149	B_2u	181
38	B_3g	2913	-86	B_3g	2999
39	B_3g	1504	48	B_3g	1456
40	B_3g	976	29	B_3g	947
41	B_3g	87		B_3g
42	B_3u	2990	-16	B_3u	3006
43	B_3u	2887	8	B_3u	2879
44	B_3u	1509	49	B_3u	1460
45	B_3u	1428	46	B_3u	1382
46	B_3u	1190	18	B_3u	1172
47	B_3u	837	-65	B_3u	902
48	B_3u	402	8	B_3u	394

The calculated vibrational frequencies were scaled by 0.9056

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.