return to home page

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

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

MP2FC/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3056 57 Ag 2999  
2 Ag 2935 73 Ag 2862  
3 Ag 1653 -30 Ag 1683  
4 Ag 1525 69 Ag 1456  
5 Ag 1438 41 Ag 1397  
6 Ag 1046 19 Ag 1027  
7 Ag 636 -54 Ag 690  
8 Ag 405 -6 Ag 411  
9 Au 2976 1 Au 2975  
10 Au 1506 42 Au 1464  
11 Au 1037 58 Au 979  
12 Au 153 -29 Au 182  
13 Au 65   Au    
14 B1g 3031 32 B1g 2999  
15 B1g 2928 28 B1g 2900  
16 B1g 1513 57 B1g 1456  
17 B1g 1400 26 B1g 1374  
18 B1g 1219 -50 B1g 1269  
19 B1g 932 -15 B1g 947  
20 B1g 472 -33 B1g 505  
21 B1u 2981 51 B1u 2930  
22 B1u 1530 70 B1u 1460  
23 B1u 1120 92 B1u 1028  
24 B1u 324 57 B1u 267  
25 B1u 106   B1u    
26 B2g 2980 -19 B2g 2999  
27 B2g 1524 68 B2g 1456  
28 B2g 1097 26 B2g 1071  
29 B2g 474 63 B2g 411  
30 B2g 137   B2g    
31 B2u 3056 50 B2u 3006  
32 B2u 2931 52 B2u 2879  
33 B2u 1532 79 B2u 1453  
34 B2u 1425 43 B2u 1382  
35 B2u 1095 -70 B2u 1165  
36 B2u 964 -8 B2u 972  
37 B2u 332 151 B2u 181  
38 B3g 2977 -22 B3g 2999  
39 B3g 1514 58 B3g 1456  
40 B3g 976 29 B3g 947  
41 B3g 100   B3g    
42 B3u 3033 27 B3u 3006  
43 B3u 2931 52 B3u 2879  
44 B3u 1525 65 B3u 1460  
45 B3u 1414 32 B3u 1382  
46 B3u 1179 7 B3u 1172  
47 B3u 832 -70 B3u 902  
48 B3u 401 7 B3u 394  
The calculated vibrational frequencies were scaled by 0.9545

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.