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

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

mPW1PW91/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3054 55 Ag 2999  
2 A 2923 61 Ag 2862  
3 A 1695 12 Ag 1683  
4 A 1496 40 Ag 1456  
5 A 1414 17 Ag 1397  
6 A 1037 10 Ag 1027  
7 A 659 -31 Ag 690  
8 A 405 -6 Ag 411  
9 A 2960 -15 Au 2975  
10 A 1473 9 Au 1464  
11 A 1014 35 Au 979  
12 A 156 -26 Au 182  
13 A 107   Au    
14 A 3038 39 B1g 2999  
15 A 2915 15 B1g 2900  
16 A 1470 14 B1g 1456  
17 A 1379 5 B1g 1374  
18 A 1232 -37 B1g 1269  
19 A 930 -17 B1g 947  
20 A 481 -24 B1g 505  
21 A 2965 35 B1u 2930  
22 A 1501 41 B1u 1460  
23 A 1093 65 B1u 1028  
24 A 325 58 B1u 267  
25 A 125   B1u    
26 A 2964 -35 B2g 2999  
27 A 1496 40 B2g 1456  
28 A 1083 12 B2g 1071  
29 A 488 77 B2g 411  
30 A 183   B2g    
31 A 3053 47 B2u 3006  
32 A 2917 38 B2u 2879  
33 A 1495 42 B2u 1453  
34 A 1400 18 B2u 1382  
35 A 1112 -53 B2u 1165  
36 A 961 -11 B2u 972  
37 A 335 154 B2u 181  
38 A 2961 -38 B3g 2999  
39 A 1480 24 B3g 1456  
40 A 954 7 B3g 947  
41 A 100   B3g    
42 A 3039 33 B3u 3006  
43 A 2919 40 B3u 2879  
44 A 1489 29 B3u 1460  
45 A 1393 11 B3u 1382  
46 A 1173 1 B3u 1172  
47 A 863 -39 B3u 902  
48 A 394 0 B3u 394  
The calculated vibrational frequencies were scaled by 0.9546

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.