National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

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

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3060 61 Ag 2999  
2 A 2948 86 Ag 2862  
3 A 2927 1244 Ag 1683  
4 A 1665 209 Ag 1456  
5 A 1485 88 Ag 1397  
6 A 1453 426 Ag 1027  
7 A 1413 723 Ag 690  
8 A 1030 619 Ag 411  
9 A 1001 -1974 Au 2975  
10 A 663 -801 Au 1464  
11 A 410 -569 Au 979  
12 A 150 -32 Au 182  
13 A 77   Au    
14 B1 3044 45 B1g 2999  
15 B1 2949 49 B1g 2900  
16 B1 2922 1466 B1g 1456  
17 B1 1477 103 B1g 1374  
18 B1 1460 191 B1g 1269  
19 B1 1389 442 B1g 947  
20 B1 1166 661 B1g 505  
21 B1 939 -1991 B1u 2930  
22 B1 869 -591 B1u 1460  
23 B1 400 -628 B1u 1028  
24 B1 89 -178 B1u 267  
25 B2 3059   B1u    
26 B2 2953 -46 B2g 2999  
27 B2 2918 1462 B2g 1456  
28 B2 1484 413 B2g 1071  
29 B2 1474 1063 B2g 411  
30 B2 1396   B2g    
31 B2 1114 -1892 B2u 3006  
32 B2 1066 -1813 B2u 2879  
33 B2 952 -501 B2u 1453  
34 B2 503 -879 B2u 1382  
35 B2 338 -827 B2u 1165  
36 B2 177 -795 B2u 972  
37 B3 3043 2862 B2u 181  
38 B3 2953 -46 B3g 2999  
39 B3 2916 1460 B3g 1456  
40 B3 1480 533 B3g 947  
41 B3 1458   B3g    
42 B3 1380 -1626 B3u 3006  
43 B3 1231 -1648 B3u 2879  
44 B3 1085 -375 B3u 1460  
45 B3 924 -458 B3u 1382  
46 B3 478 -694 B3u 1172  
47 B3 334 -568 B3u 902  
48 B3 126 -268 B3u 394  
The calculated vibrational frequencies were scaled by 0.9919

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.