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 (Cyclohexane)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1g 3067 137 A1g 2930  
2 A1g 2977 125 A1g 2852  
3 A1g 1497 32 A1g 1465  
4 A1g 1144 -13 A1g 1157  
5 A1g 779 -23 A1g 802  
6 A1g 323 -60 A1g 383  
7 A1u 1358 -25 A1u 1383  
8 A1u 1106 -51 A1u 1157  
9 A1u 1070 13 A1u 1057  
10 A2g 1301 -136 A2g 1437  
11 A2g 1039 -51 A2g 1090  
12 A2u 3081 166 A2u 2915  
13 A2u 2974 114 A2u 2860  
14 A2u 1478 41 A2u 1437  
15 A2u 981 -49 A2u 1030  
16 A2u 484 -39 A2u 523  
17 Eg 3075 145 Eg 2930  
18 Eg 2974 77 Eg 2897  
19 Eg 1476 33 Eg 1443  
20 Eg 1360 13 Eg 1347  
21 Eg 1240 -26 Eg 1266  
22 Eg 1009 -18 Eg 1027  
23 Eg 766 -19 Eg 785  
24 Eg 396 -30 Eg 426  
25 Eu 3068 135 Eu 2933  
26 Eu 2975 112 Eu 2863  
27 Eu 1484 27 Eu 1457  
28 Eu 1350 -5 Eu 1355  
29 Eu 1235 -26 Eu 1261  
30 Eu 885 -22 Eu 907  
31 Eu 848 -15 Eu 863  
32 Eu 201 -47 Eu 248  
The calculated vibrational frequencies were scaled by 0.8789

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.