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

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

BLYP/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3069 70 Ag 2999  
2 A 2940 78 Ag 2862  
3 A 1667 -16 Ag 1683  
4 A 1517 61 Ag 1456  
5 A 1429 32 Ag 1397  
6 A 1043 16 Ag 1027  
7 A 646 -44 Ag 690  
8 A 409 -2 Ag 411  
9 A 2962 -13 Au 2975  
10 A 1501 37 Au 1464  
11 A 1028 49 Au 979  
12 A 158 -24 Au 182  
13 A 130   Au    
14 A 3052 53 B1g 2999  
15 A 2930 30 B1g 2900  
16 A 1499 43 B1g 1456  
17 A 1397 23 B1g 1374  
18 A 1218 -51 B1g 1269  
19 A 934 -13 B1g 947  
20 A 482 -23 B1g 505  
21 A 2968 38 B1u 2930  
22 A 1526 66 B1u 1460  
23 A 1106 78 B1u 1028  
24 A 323 56 B1u 267  
25 A 129   B1u    
26 A 2967 -32 B2g 2999  
27 A 1522 66 B2g 1456  
28 A 1088 17 B2g 1071  
29 A 480 69 B2g 411  
30 A 195   B2g    
31 A 3068 62 B2u 3006  
32 A 2932 53 B2u 2879  
33 A 1522 69 B2u 1453  
34 A 1419 37 B2u 1382  
35 A 1092 -73 B2u 1165  
36 A 959 -13 B2u 972  
37 A 339 158 B2u 181  
38 A 2963 -36 B3g 2999  
39 A 1506 50 B3g 1456  
40 A 968 21 B3g 947  
41 A 111   B3g    
42 A 3054 48 B3u 3006  
43 A 2936 57 B3u 2879  
44 A 1516 56 B3u 1460  
45 A 1411 29 B3u 1382  
46 A 1180 8 B3u 1172  
47 A 851 -51 B3u 902  
48 A 399 5 B3u 394  
The calculated vibrational frequencies were scaled by 0.9935

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.