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

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

B3LYP/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3065 66 Ag 2999  
2 A 2925 63 Ag 2862  
3 A 1682 -1 Ag 1683  
4 A 1438 -18 Ag 1456  
5 A 1371 -26 Ag 1397  
6 A 1013 -14 Ag 1027  
7 A 671 -19 Ag 690  
8 A 405 -6 Ag 411  
9 A 2955 -20 Au 2975  
10 A 1397 -67 Au 1464  
11 A 974 -5 Au 979  
12 A 148 -34 Au 182  
13 A 3047   Au    
14 A 2915 -84 B1g 2999  
15 A 1410 -1490 B1g 2900  
16 A 1350 -106 B1g 1456  
17 A 1238 -136 B1g 1374  
18 A 915 -354 B1g 1269  
19 A 483 -464 B1g 947  
20 A 2958 2453 B1g 505  
21 A 1431 -1499 B1u 2930  
22 A 1053 -407 B1u 1460  
23 A 338 -690 B1u 1028  
24 A 126 -141 B1u 267  
25 A 2958   B1u    
26 A 1421 -1578 B2g 2999  
27 A 1038 -418 B2g 1456  
28 A 506 -565 B2g 1071  
29 A 130 -281 B2g 411  
30 A 3065   B2g    
31 A 2918 -88 B2u 3006  
32 A 1435 -1444 B2u 2879  
33 A 1357 -96 B2u 1453  
34 A 1129 -253 B2u 1382  
35 A 939 -226 B2u 1165  
36 A 331 -641 B2u 972  
37 A 2956 2775 B2u 181  
38 A 1409 -1590 B3g 2999  
39 A 914 -542 B3g 1456  
40 A 86 -861 B3g 947  
41 A 3048   B3g    
42 A 2921 -85 B3u 3006  
43 A 1427 -1452 B3u 2879  
44 A 1350 -110 B3u 1460  
45 A 1150 -232 B3u 1382  
46 A 873 -299 B3u 1172  
47 A 402 -500 B3u 902  
48   -394 B3u 394  
The calculated vibrational frequencies were scaled by 0.9704

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.