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

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

BLYP/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3063 64 Ag 2999  
2 Ag 2929 67 Ag 2862  
3 Ag 1651 -32 Ag 1683  
4 Ag 1462 6 Ag 1456  
5 Ag 1389 -8 Ag 1397  
6 Ag 1017 -10 Ag 1027  
7 Ag 660 -30 Ag 690  
8 Ag 406 -5 Ag 411  
9 Au 2954 -21 Au 2975  
10 Au 1432 -32 Au 1464  
11 Au 988 9 Au 979  
12 Au 149 -33 Au 182  
13 Au 61   Au    
14 B1g 3047 48 B1g 2999  
15 B1g 2919 19 B1g 2900  
16 B1g 1434 -22 B1g 1456  
17 B1g 1359 -15 B1g 1374  
18 B1g 1222 -47 B1g 1269  
19 B1g 916 -31 B1g 947  
20 B1g 478 -27 B1g 505  
21 B1u 2956 26 B1u 2930  
22 B1u 1460 -0 B1u 1460  
23 B1u 1070 42 B1u 1028  
24 B1u 335 68 B1u 267  
25 B1u 119   B1u    
26 B2g 2957 -42 B2g 2999  
27 B2g 1453 -3 B2g 1456  
28 B2g 1055 -16 B2g 1071  
29 B2g 511 100 B2g 411  
30 B2g 170   B2g    
31 B2u 3062 56 B2u 3006  
32 B2u 2921 42 B2u 2879  
33 B2u 1459 6 B2u 1453  
34 B2u 1373 -9 B2u 1382  
35 B2u 1105 -60 B2u 1165  
36 B2u 941 -31 B2u 972  
37 B2u 331 150 B2u 181  
38 B3g 2955 -44 B3g 2999  
39 B3g 1440 -16 B3g 1456  
40 B3g 927 -20 B3g 947  
41 B3g 76   B3g    
42 B3u 3048 42 B3u 3006  
43 B3u 2925 46 B3u 2879  
44 B3u 1452 -8 B3u 1460  
45 B3u 1369 -13 B3u 1382  
46 B3u 1152 -20 B3u 1172  
47 B3u 864 -38 B3u 902  
48 B3u 402 8 B3u 394  
The calculated vibrational frequencies were scaled by 0.9947

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.