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

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

B3LYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3047 48 Ag 2999  
2 A 2913 51 Ag 2862  
3 A 1680 -3 Ag 1683  
4 A 1475 19 Ag 1456  
5 A 1406 9 Ag 1397  
6 A 1027 -0 Ag 1027  
7 A 664 -26 Ag 690  
8 A 407 -4 Ag 411  
9 A 2939 -36 Au 2975  
10 A 1442 -22 Au 1464  
11 A 995 16 Au 979  
12 A 150 -32 Au 182  
13 A 66   Au    
14 A 3028 29 B1g 2999  
15 A 2902 2 B1g 2900  
16 A 1448 -8 B1g 1456  
17 A 1376 2 B1g 1374  
18 A 1235 -34 B1g 1269  
19 A 920 -27 B1g 947  
20 A 474 -31 B1g 505  
21 A 2944 14 B1u 2930  
22 A 1469 9 B1u 1460  
23 A 1079 51 B1u 1028  
24 A 332 65 B1u 267  
25 A 127   B1u    
26 A 2944 -55 B2g 2999  
27 A 1463 7 B2g 1456  
28 A 1066 -5 B2g 1071  
29 A 502 91 B2g 411  
30 A 172   B2g    
31 A 3047 41 B2u 3006  
32 A 2904 25 B2u 2879  
33 A 1473 20 B2u 1453  
34 A 1389 7 B2u 1382  
35 A 1121 -44 B2u 1165  
36 A 949 -23 B2u 972  
37 A 335 154 B2u 181  
38 A 2940 -59 B3g 2999  
39 A 1450 -6 B3g 1456  
40 A 933 -14 B3g 947  
41 A 85   B3g    
42 A 3029 23 B3u 3006  
43 A 2908 29 B3u 2879  
44 A 1465 5 B3u 1460  
45 A 1382 -0 B3u 1382  
46 A 1161 -11 B3u 1172  
47 A 869 -33 B3u 902  
48 A 397 3 B3u 394  
The calculated vibrational frequencies were scaled by 0.9603

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.