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

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

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3045 46 Ag 2999  
2 Ag 2900 38 Ag 2862  
3 Ag 1668 -15 Ag 1683  
4 Ag 1484 28 Ag 1456  
5 Ag 1415 18 Ag 1397  
6 Ag 1028 1 Ag 1027  
7 Ag 654 -36 Ag 690  
8 Ag 399 -12 Ag 411  
9 Au 2941 -34 Au 2975  
10 Au 1460 -4 Au 1464  
11 Au 1006 27 Au 979  
12 Au 149 -33 Au 182  
13 Au 52   Au    
14 B1g 3023 24 B1g 2999  
15 B1g 2889 -11 B1g 2900  
16 B1g 1462 6 B1g 1456  
17 B1g 1385 11 B1g 1374  
18 B1g 1244 -25 B1g 1269  
19 B1g 928 -19 B1g 947  
20 B1g 477 -28 B1g 505  
21 B1u 2947 17 B1u 2930  
22 B1u 1487 27 B1u 1460  
23 B1u 1089 61 B1u 1028  
24 B1u 329 62 B1u 267  
25 B1u 118   B1u    
26 B2g 2947 -52 B2g 2999  
27 B2g 1479 23 B2g 1456  
28 B2g 1078 7 B2g 1071  
29 B2g 504 93 B2g 411  
30 B2g 162   B2g    
31 B2u 3044 38 B2u 3006  
32 B2u 2892 13 B2u 2879  
33 B2u 1483 30 B2u 1453  
34 B2u 1402 20 B2u 1382  
35 B2u 1131 -34 B2u 1165  
36 B2u 957 -15 B2u 972  
37 B2u 327 146 B2u 181  
38 B3g 2942 -57 B3g 2999  
39 B3g 1468 12 B3g 1456  
40 B3g 947 -0 B3g 947  
41 B3g 69   B3g    
42 B3u 3026 20 B3u 3006  
43 B3u 2894 15 B3u 2879  
44 B3u 1477 17 B3u 1460  
45 B3u 1393 11 B3u 1382  
46 B3u 1166 -6 B3u 1172  
47 B3u 867 -35 B3u 902  
48 B3u 395 1 B3u 394  
The calculated vibrational frequencies were scaled by 0.9745

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.