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

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

BLYP/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3067 68 Ag 2999  
2 A 2927 65 Ag 2862  
3 A 1668 -15 Ag 1683  
4 A 1500 44 Ag 1456  
5 A 1427 30 Ag 1397  
6 A 1042 15 Ag 1027  
7 A 663 -27 Ag 690  
8 A 413 2 Ag 411  
9 A 2954 -21 Au 2975  
10 A 1472 8 Au 1464  
11 A 1020 41 Au 979  
12 A 152 -30 Au 182  
13 A 83   Au    
14 A 3050 51 B1g 2999  
15 A 2916 16 B1g 2900  
16 A 1475 19 B1g 1456  
17 A 1396 22 B1g 1374  
18 A 1242 -27 B1g 1269  
19 A 939 -8 B1g 947  
20 A 487 -18 B1g 505  
21 A 2959 29 B1u 2930  
22 A 1496 36 B1u 1460  
23 A 1105 77 B1u 1028  
24 A 333 66 B1u 267  
25 A 119   B1u    
26 A 2959 -40 B2g 2999  
27 A 1490 34 B2g 1456  
28 A 1088 17 B2g 1071  
29 A 506 95 B2g 411  
30 A 172   B2g    
31 A 3066 60 B2u 3006  
32 A 2918 39 B2u 2879  
33 A 1498 45 B2u 1453  
34 A 1416 34 B2u 1382  
35 A 1120 -45 B2u 1165  
36 A 969 -3 B2u 972  
37 A 339 158 B2u 181  
38 A 2955 -44 B3g 2999  
39 A 1479 23 B3g 1456  
40 A 961 14 B3g 947  
41 A 90   B3g    
42 A 3052 46 B3u 3006  
43 A 2921 42 B3u 2879  
44 A 1492 32 B3u 1460  
45 A 1408 26 B3u 1382  
46 A 1183 11 B3u 1172  
47 A 872 -30 B3u 902  
48 A 409 15 B3u 394  
The calculated vibrational frequencies were scaled by 0.9924

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.