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
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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/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3085 25 A' 3060  
2 A' 3036 -24 A' 3060  
3 A' 3022 7 A' 3015  
4 A' 2995 -3 A' 2998  
5 A' 2988 -10 A' 2998  
6 A' 2973 35 A' 2938  
7 A' 2869 -50 A' 2919  
8 A' 1689 33 A' 1656  
9 A' 1610 8 A' 1602  
10 A' 1490 45 A' 1445  
11 A' 1455 20 A' 1435  
12 A' 1427 36 A' 1391  
13 A' 1380 23 A' 1357  
14 A' 1310 10 A' 1300  
15 A' 1278 24 A' 1254  
16 A' 1171 2 A' 1169  
17 A' 1055 30 A' 1025  
18 A' 942 -22 A' 964  
19 A' 860 20 A' 840  
20 A' 600 -27 A' 627  
21 A' 378 -24 A' 402  
22 A' 213 69 A' 144  
23 A" 2928 -47 A" 2975  
24 A" 1484 13 A" 1471  
25 A" 1081 72 A" 1009  
26 A" 1040 43 A" 997  
27 A" 1016 95 A" 921  
28 A" 986 80 A" 906  
29 A" 804 31 A" 773  
30 A" 640 13 A" 627  
31 A" 364 -92 A" 456  
32 A" 118 -53 A" 171  
33 A" 100        
The calculated vibrational frequencies were scaled by 0.9125

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.