return to home page

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

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

HF/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3011 12 Ag 2999  
2 A 2881 19 Ag 2862  
3 A 1716 33 Ag 1683  
4 A 1514 58 Ag 1456  
5 A 1442 45 Ag 1397  
6 A 1058 31 Ag 1027  
7 A 636 -54 Ag 690  
8 A 403 -8 Ag 411  
9 A 2902 -73 Au 2975  
10 A 1492 28 Au 1464  
11 A 1034 55 Au 979  
12 A 151 -31 Au 182  
13 A 56   Au    
14 A 2979 -20 B1g 2999  
15 A 2871 -29 B1g 2900  
16 A 1490 34 B1g 1456  
17 A 1410 36 B1g 1374  
18 A 1227 -42 B1g 1269  
19 A 932 -15 B1g 947  
20 A 477 -28 B1g 505  
21 A 2911 -19 B1u 2930  
22 A 1519 59 B1u 1460  
23 A 1114 86 B1u 1028  
24 A 336 69 B1u 267  
25 A 119   B1u    
26 A 2910 -89 B2g 2999  
27 A 1513 57 B2g 1456  
28 A 1116 45 B2g 1071  
29 A 517 106 B2g 411  
30 A 152   B2g    
31 A 3010 4 B2u 3006  
32 A 2873 -6 B2u 2879  
33 A 1512 59 B2u 1453  
34 A 1427 45 B2u 1382  
35 A 1092 -73 B2u 1165  
36 A 959 -13 B2u 972  
37 A 329 148 B2u 181  
38 A 2904 -95 B3g 2999  
39 A 1500 44 B3g 1456  
40 A 973 26 B3g 947  
41 A 87   B3g    
42 A 2980 -26 B3u 3006  
43 A 2877 -2 B3u 2879  
44 A 1504 44 B3u 1460  
45 A 1423 41 B3u 1382  
46 A 1186 14 B3u 1172  
47 A 834 -68 B3u 902  
48 A 401 7 B3u 394  
The calculated vibrational frequencies were scaled by 0.9026

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.