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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 3056 57 Ag 2999  
2 A 2935 73 Ag 2862  
3 A 1653 -30 Ag 1683  
4 A 1525 69 Ag 1456  
5 A 1438 41 Ag 1397  
6 A 1046 19 Ag 1027  
7 A 636 -54 Ag 690  
8 A 405 -6 Ag 411  
9 A 2976 1 Au 2975  
10 A 1506 42 Au 1464  
11 A 1037 58 Au 979  
12 A 153 -29 Au 182  
13 A 65   Au    
14 A 3031 32 B1g 2999  
15 A 2928 28 B1g 2900  
16 A 1513 57 B1g 1456  
17 A 1400 26 B1g 1374  
18 A 1219 -50 B1g 1269  
19 A 932 -15 B1g 947  
20 A 472 -33 B1g 505  
21 A 2981 51 B1u 2930  
22 A 1530 70 B1u 1460  
23 A 1120 92 B1u 1028  
24 A 324 57 B1u 267  
25 A 106   B1u    
26 A 2980 -19 B2g 2999  
27 A 1524 68 B2g 1456  
28 A 1097 26 B2g 1071  
29 A 474 63 B2g 411  
30 A 137   B2g    
31 A 3056 50 B2u 3006  
32 A 2931 52 B2u 2879  
33 A 1532 79 B2u 1453  
34 A 1425 43 B2u 1382  
35 A 1095 -70 B2u 1165  
36 A 964 -8 B2u 972  
37 A 332 151 B2u 181  
38 A 2977 -22 B3g 2999  
39 A 1514 58 B3g 1456  
40 A 976 29 B3g 947  
41 A 100   B3g    
42 A 3033 27 B3u 3006  
43 A 2931 52 B3u 2879  
44 A 1525 65 B3u 1460  
45 A 1414 32 B3u 1382  
46 A 1179 7 B3u 1172  
47 A 832 -70 B3u 902  
48 A 401 7 B3u 394  
The calculated vibrational frequencies were scaled by 0.9545

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.