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

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

B3LYP/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3062 63 Ag 2999  
2 A 2932 70 Ag 2862  
3 A 1686 3 Ag 1683  
4 A 1511 55 Ag 1456  
5 A 1428 31 Ag 1397  
6 A 1044 17 Ag 1027  
7 A 651 -39 Ag 690  
8 A 408 -3 Ag 411  
9 A 2958 -17 Au 2975  
10 A 1492 28 Au 1464  
11 A 1025 46 Au 979  
12 A 156 -26 Au 182  
13 A 119   Au    
14 A 3042 43 B1g 2999  
15 A 2923 23 B1g 2900  
16 A 1489 33 B1g 1456  
17 A 1395 21 B1g 1374  
18 A 1227 -42 B1g 1269  
19 A 935 -12 B1g 947  
20 A 482 -23 B1g 505  
21 A 2964 34 B1u 2930  
22 A 1517 57 B1u 1460  
23 A 1104 76 B1u 1028  
24 A 325 58 B1u 267  
25 A 126   B1u    
26 A 2963 -36 B2g 2999  
27 A 1513 57 B2g 1456  
28 A 1093 22 B2g 1071  
29 A 489 78 B2g 411  
30 A 187   B2g    
31 A 3061 55 B2u 3006  
32 A 2925 46 B2u 2879  
33 A 1513 60 B2u 1453  
34 A 1415 33 B2u 1382  
35 A 1101 -64 B2u 1165  
36 A 963 -9 B2u 972  
37 A 338 157 B2u 181  
38 A 2959 -40 B3g 2999  
39 A 1497 41 B3g 1456  
40 A 966 19 B3g 947  
41 A 105   B3g    
42 A 3044 38 B3u 3006  
43 A 2928 49 B3u 2879  
44 A 1507 47 B3u 1460  
45 A 1408 26 B3u 1382  
46 A 1180 8 B3u 1172  
47 A 855 -47 B3u 902  
48 A 399 5 B3u 394  
The calculated vibrational frequencies were scaled by 0.9649

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.