return to home page

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

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

PBEPBE/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3072 73 Ag 2999  
2 A 2942 80 Ag 2862  
3 A 1683 0 Ag 1683  
4 A 1502 46 Ag 1456  
5 A 1414 17 Ag 1397  
6 A 1036 9 Ag 1027  
7 A 662 -28 Ag 690  
8 A 408 -3 Ag 411  
9 A 2978 3 Au 2975  
10 A 1481 17 Au 1464  
11 A 1016 37 Au 979  
12 A 160 -22 Au 182  
13 A 131   Au    
14 A 3060 61 B1g 2999  
15 A 2933 33 B1g 2900  
16 A 1478 22 B1g 1456  
17 A 1378 4 B1g 1374  
18 A 1231 -38 B1g 1269  
19 A 933 -14 B1g 947  
20 A 484 -21 B1g 505  
21 A 2982 52 B1u 2930  
22 A 1509 49 B1u 1460  
23 A 1095 67 B1u 1028  
24 A 322 55 B1u 267  
25 A 132   B1u    
26 A 2982 -17 B2g 2999  
27 A 1504 48 B2g 1456  
28 A 1077 6 B2g 1071  
29 A 478 67 B2g 411  
30 A 200   B2g    
31 A 3071 65 B2u 3006  
32 A 2935 56 B2u 2879  
33 A 1504 51 B2u 1453  
34 A 1400 18 B2u 1382  
35 A 1114 -51 B2u 1165  
36 A 962 -10 B2u 972  
37 A 339 158 B2u 181  
38 A 2979 -20 B3g 2999  
39 A 1487 31 B3g 1456  
40 A 956 9 B3g 947  
41 A 114   B3g    
42 A 3061 55 B3u 3006  
43 A 2938 59 B3u 2879  
44 A 1498 38 B3u 1460  
45 A 1393 11 B3u 1382  
46 A 1175 3 B3u 1172  
47 A 869 -33 B3u 902  
48 A 395 1 B3u 394  
The calculated vibrational frequencies were scaled by 0.9909

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.