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
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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 C6H5CHCH2 (Styrene)

PM3

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1   -3085 A' 3085  
2   -3060 A' 3060  
3   -3055 A' 3055  
4   -3041 A' 3041  
5   -3035 A' 3035  
6   -3027 A' 3027  
7   -3008 A' 3008  
8   -2980 A' 2980  
9   -1630 A' 1630  
10   -1601 A' 1601  
11   -1576 A' 1576  
12   -1494 A' 1494  
13   -1450 A' 1450  
14   -1412 A' 1412  
15   -1334 A' 1334  
16   -1317 A' 1317  
17   -1296 A' 1296  
18   -1202 A' 1202  
19   -1182 A' 1182  
20   -1156 A' 1156  
21   -1083 A' 1083  
22   -1033 A' 1033  
23   -1021 A' 1021  
24   -995 A' 995  
25   -775 A' 775  
26   -620 A' 620  
27   -555 A' 555  
28   -436 A' 436  
29   -239 A' 239  
30   -985 A" 985  
31     A"    
32     A"    
33   -909 A" 909  
34     A"    
35   -841 A" 841  
36   -783 A" 783  
37   -699 A" 699  
38   -633 A" 633  
39   -447 A" 447  
40   -422 A" 422  
41   -213 A" 213  
42     A"    
The calculated vibrational frequencies were scaled by 0.974

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.