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

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

B3LYPultrafine/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3037 38 Ag 2999  
2 A 2905 43 Ag 2862  
3 A 1676 -7 Ag 1683  
4 A 1471 15 Ag 1456  
5 A 1401 4 Ag 1397  
6 A 1024 -3 Ag 1027  
7 A 662 -28 Ag 690  
8 A 404 -7 Ag 411  
9 A 2932 -43 Au 2975  
10 A 1439 -25 Au 1464  
11 A 992 13 Au 979  
12 A 147 -35 Au 182  
13 A 68   Au    
14 A 3017 18 B1g 2999  
15 A 2894 -6 B1g 2900  
16 A 1444 -12 B1g 1456  
17 A 1372 -2 B1g 1374  
18 A 1232 -37 B1g 1269  
19 A 918 -29 B1g 947  
20 A 471 -34 B1g 505  
21 A 2936 6 B1u 2930  
22 A 1465 5 B1u 1460  
23 A 1076 48 B1u 1028  
24 A 328 61 B1u 267  
25 A 127   B1u    
26 A 2936 -63 B2g 2999  
27 A 1458 2 B2g 1456  
28 A 1063 -8 B2g 1071  
29 A 500 89 B2g 411  
30 A 168   B2g    
31 A 3037 31 B2u 3006  
32 A 2896 17 B2u 2879  
33 A 1469 16 B2u 1453  
34 A 1384 2 B2u 1382  
35 A 1118 -47 B2u 1165  
36 A 946 -26 B2u 972  
37 A 331 150 B2u 181  
38 A 2933 -66 B3g 2999  
39 A 1446 -10 B3g 1456  
40 A 930 -17 B3g 947  
41 A 92   B3g    
42 A 3018 12 B3u 3006  
43 A 2900 21 B3u 2879  
44 A 1462 2 B3u 1460  
45 A 1378 -4 B3u 1382  
46 A 1158 -14 B3u 1172  
47 A 866 -36 B3u 902  
48 A 397 3 B3u 394  
The calculated vibrational frequencies were scaled by 0.958

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.