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

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

mPW1PW91/6-31G**

Frequency in cm^-1

	Calculated			Experimental
Mode Number	Symmetry	Frequency	diff	Symmetry	Frequency	Comment
1	A_g	3044	45	A_g	2999
2	A_g	2910	48	A_g	2862
3	A_g	1690	7	A_g	1683
4	A_g	1445	-11	A_g	1456
5	A_g	1375	-22	A_g	1397
6	A_g	1008	-19	A_g	1027
7	A_g	670	-20	A_g	690
8	A_g	399	-12	A_g	411
9	A_u	2953	-22	A_u	2975
10	A_u	1411	-53	A_u	1464
11	A_u	974	-5	A_u	979
12	A_u	150	-32	A_u	182
13	A_u	60		A_u
14	B_1g	3031	32	B_1g	2999
15	B_1g	2902	2	B_1g	2900
16	B_1g	1416	-40	B_1g	1456
17	B_1g	1354	-20	B_1g	1374
18	B_1g	1231	-38	B_1g	1269
19	B_1g	907	-40	B_1g	947
20	B_1g	472	-33	B_1g	505
21	B_1u	2956	26	B_1u	2930
22	B_1u	1440	-20	B_1u	1460
23	B_1u	1057	29	B_1u	1028
24	B_1u	329	62	B_1u	267
25	B_1u	125		B_1u
26	B_2g	2956	-43	B_2g	2999
27	B_2g	1433	-23	B_2g	1456
28	B_2g	1046	-25	B_2g	1071
29	B_2g	496	85	B_2g	411
30	B_2g	168		B_2g
31	B_2u	3043	37	B_2u	3006
32	B_2u	2904	25	B_2u	2879
33	B_2u	1441	-12	B_2u	1453
34	B_2u	1359	-23	B_2u	1382
35	B_2u	1131	-34	B_2u	1165
36	B_2u	933	-39	B_2u	972
37	B_2u	327	146	B_2u	181
38	B_3g	2954	-45	B_3g	2999
39	B_3g	1419	-37	B_3g	1456
40	B_3g	912	-35	B_3g	947
41	B_3g	84		B_3g
42	B_3u	3032	26	B_3u	3006
43	B_3u	2906	27	B_3u	2879
44	B_3u	1435	-25	B_3u	1460
45	B_3u	1352	-30	B_3u	1382
46	B_3u	1146	-26	B_3u	1172
47	B_3u	872	-30	B_3u	902
48	B_3u	391	-3	B_3u	394

The calculated vibrational frequencies were scaled by 0.9515

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.