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