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

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

B3PW91/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3038 39 Ag 2999  
2 Ag 2907 45 Ag 2862  
3 Ag 1676 -7 Ag 1683  
4 Ag 1438 -18 Ag 1456  
5 Ag 1368 -29 Ag 1397  
6 Ag 1007 -20 Ag 1027  
7 Ag 668 -22 Ag 690  
8 Ag 400 -11 Ag 411  
9 Au 2939 -36 Au 2975  
10 Au 1405 -59 Au 1464  
11 Au 975 -4 Au 979  
12 Au 151 -31 Au 182  
13 Au 41   Au    
14 B1g 3023 24 B1g 2999  
15 B1g 2898 -2 B1g 2900  
16 B1g 1409 -47 B1g 1456  
17 B1g 1344 -30 B1g 1374  
18 B1g 1230 -39 B1g 1269  
19 B1g 906 -41 B1g 947  
20 B1g 475 -30 B1g 505  
21 B1u 2941 11 B1u 2930  
22 B1u 1433 -27 B1u 1460  
23 B1u 1054 26 B1u 1028  
24 B1u 328 61 B1u 267  
25 B1u 120   B1u    
26 B2g 2942 -57 B2g 2999  
27 B2g 1426 -30 B2g 1456  
28 B2g 1049 -22 B2g 1071  
29 B2g 503 92 B2g 411  
30 B2g 159   B2g    
31 B2u 3038 32 B2u 3006  
32 B2u 2900 21 B2u 2879  
33 B2u 1435 -18 B2u 1453  
34 B2u 1352 -30 B2u 1382  
35 B2u 1124 -41 B2u 1165  
36 B2u 933 -39 B2u 972  
37 B2u 329 148 B2u 181  
38 B3g 2940 -59 B3g 2999  
39 B3g 1413 -43 B3g 1456  
40 B3g 913 -34 B3g 947  
41 B3g 78   B3g    
42 B3u 3025 19 B3u 3006  
43 B3u 2903 24 B3u 2879  
44 B3u 1429 -31 B3u 1460  
45 B3u 1346 -36 B3u 1382  
46 B3u 1145 -27 B3u 1172  
47 B3u 869 -33 B3u 902  
48 B3u 390 -4 B3u 394  
The calculated vibrational frequencies were scaled by 0.9616

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.