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

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

MP2/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3046 47 Ag 2999  
2 A 2925 63 Ag 2862  
3 A 1648 -35 Ag 1683  
4 A 1519 63 Ag 1456  
5 A 1434 37 Ag 1397  
6 A 1042 15 Ag 1027  
7 A 633 -57 Ag 690  
8 A 404 -7 Ag 411  
9 A 2966 -9 Au 2975  
10 A 1501 37 Au 1464  
11 A 1033 54 Au 979  
12 A 153 -29 Au 182  
13 A 64   Au    
14 A 3021 22 B1g 2999  
15 A 2918 18 B1g 2900  
16 A 1508 52 B1g 1456  
17 A 1396 22 B1g 1374  
18 A 1215 -54 B1g 1269  
19 A 929 -18 B1g 947  
20 A 471 -34 B1g 505  
21 A 2971 41 B1u 2930  
22 A 1525 65 B1u 1460  
23 A 1116 88 B1u 1028  
24 A 323 56 B1u 267  
25 A 105   B1u    
26 A 2970 -29 B2g 2999  
27 A 1519 63 B2g 1456  
28 A 1093 22 B2g 1071  
29 A 472 61 B2g 411  
30 A 136   B2g    
31 A 3046 40 B2u 3006  
32 A 2921 42 B2u 2879  
33 A 1526 73 B2u 1453  
34 A 1420 38 B2u 1382  
35 A 1091 -74 B2u 1165  
36 A 961 -11 B2u 972  
37 A 331 150 B2u 181  
38 A 2967 -32 B3g 2999  
39 A 1509 53 B3g 1456  
40 A 973 26 B3g 947  
41 A 99   B3g    
42 A 3023 17 B3u 3006  
43 A 2922 43 B3u 2879  
44 A 1520 60 B3u 1460  
45 A 1409 27 B3u 1382  
46 A 1175 3 B3u 1172  
47 A 829 -73 B3u 902  
48 A 400 6 B3u 394  
The calculated vibrational frequencies were scaled by 0.9513

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.