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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 3021 22 Ag 2999  
2 A 2891 29 Ag 2862  
3 A 1722 39 Ag 1683  
4 A 1519 63 Ag 1456  
5 A 1447 50 Ag 1397  
6 A 1062 35 Ag 1027  
7 A 638 -52 Ag 690  
8 A 404 -7 Ag 411  
9 A 2912 -63 Au 2975  
10 A 1497 33 Au 1464  
11 A 1038 59 Au 979  
12 A 152 -30 Au 182  
13 A 57   Au    
14 A 2989 -10 B1g 2999  
15 A 2881 -19 B1g 2900  
16 A 1495 39 B1g 1456  
17 A 1415 41 B1g 1374  
18 A 1231 -38 B1g 1269  
19 A 935 -12 B1g 947  
20 A 479 -26 B1g 505  
21 A 2920 -10 B1u 2930  
22 A 1524 64 B1u 1460  
23 A 1117 89 B1u 1028  
24 A 337 70 B1u 267  
25 A 120   B1u    
26 A 2919 -80 B2g 2999  
27 A 1518 62 B2g 1456  
28 A 1120 49 B2g 1071  
29 A 519 108 B2g 411  
30 A 153   B2g    
31 A 3020 14 B2u 3006  
32 A 2883 4 B2u 2879  
33 A 1517 64 B2u 1453  
34 A 1432 50 B2u 1382  
35 A 1095 -70 B2u 1165  
36 A 962 -10 B2u 972  
37 A 330 149 B2u 181  
38 A 2913 -86 B3g 2999  
39 A 1504 48 B3g 1456  
40 A 976 29 B3g 947  
41 A 87   B3g    
42 A 2990 -16 B3u 3006  
43 A 2887 8 B3u 2879  
44 A 1509 49 B3u 1460  
45 A 1428 46 B3u 1382  
46 A 1190 18 B3u 1172  
47 A 837 -65 B3u 902  
48 A 402 8 B3u 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.