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
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VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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XVEntropy data
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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 (1,3-Pentadiene, (Z)-)

HF/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3081 21 A' 3060  
2 A' 3030 -30 A' 3060  
3 A' 3014 -1 A' 3015  
4 A' 3001 3 A' 2998  
5 A' 2988 -10 A' 2998  
6 A' 2966 28 A' 2938  
7 A' 2872 -47 A' 2919  
8 A' 1717 61 A' 1656  
9 A' 1643 41 A' 1602  
10 A' 1491 46 A' 1445  
11 A' 1467 32 A' 1435  
12 A' 1435 44 A' 1391  
13 A' 1399 42 A' 1357  
14 A' 1328 28 A' 1300  
15 A' 1292 38 A' 1254  
16 A' 1181 12 A' 1169  
17 A' 1066 41 A' 1025  
18 A' 947 -17 A' 964  
19 A' 866 26 A' 840  
20 A' 612 -15 A' 627  
21 A' 386 -16 A' 402  
22 A' 219 75 A' 144  
23 A" 2914 -61 A" 2975  
24 A" 1484 13 A" 1471  
25 A" 1092 83 A" 1009  
26 A" 1053 56 A" 997  
27 A" 1035 114 A" 921  
28 A" 994 88 A" 906  
29 A" 813 40 A" 773  
30 A" 646 19 A" 627  
31 A" 365 -91 A" 456  
32 A" 114 -57 A" 171  
33 A" 99        
The calculated vibrational frequencies were scaled by 0.9029

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.