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 C5H8 (Cyclopentene)

QCISD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3093 27 A' 3066  
2 A' 2993 35 A' 2958  
3 A' 2966 50 A' 2916  
4 A' 2938 36 A' 2902  
5 A' 2910 58 A' 2852  
6 A' 1608 -8 A' 1616  
7 A' 1472 5 A' 1467  
8 A' 1447 -2 A' 1449  
9 A' 1301 -1 A' 1302  
10 A' 1191 -93 A' 1284  
11 A' 1091 -122 A' 1213  
12 A' 1039 -9 A' 1048  
13 A' 943 -21 A' 964  
14 A' 880 -82 A' 962  
15 A' 805 -99 A' 904  
16 A' 681 -11 A' 692  
17 A' 577 -26 A' 603  
18 A' 164 -90 A' 254  
19 A" 3070 31 A" 3039  
20 A" 2963 -4 A" 2967  
21 A" 2911 -16 A" 2927  
22 A" 1455 -12 A" 1467  
23 A" 1342 -90 A" 1432  
24 A" 1291 -65 A" 1356  
25 A" 1269 -33 A" 1302  
26 A" 1183 -114 A" 1297  
27 A" 1105 -102 A" 1207  
28 A" 1010 -103 A" 1113  
29 A" 908 -174 A" 1082  
30 A" 889 -48 A" 937  
31 A" 866 66 A" 800  
32 A" 742 40 A" 702  
33 A" 370 -17 A" 387  
The calculated vibrational frequencies were scaled by 0.9454

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.