National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 C6H5CHO (benzaldehyde)

LSDA/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3098 -1 A' 3099  
2 A' 3088 7 A' 3081  
3 A' 3080 -1 A' 3081  
4 A' 3069 26 A' 3043  
5 A' 3066 32 A' 3034  
6 A' 2794 -12 A' 2806  
7 A' 1609 -119 A' 1728  
8 A' 1546 -68 A' 1614  
9 A' 1535 -68 A' 1603  
10 A' 1419 -73 A' 1492  
11 A' 1388 -72 A' 1460  
12 A' 1301 -86 A' 1387  
13 A' 1271 -43 A' 1314  
14 A' 1222 -54 A' 1276  
15 A' 1130 -72 A' 1202  
16 A' 1094 -74 A' 1168  
17 A' 1084 -74 A' 1158  
18 A' 1012 -62 A' 1074  
19 A' 971 -55 A' 1026  
20 A' 937 -59 A' 996  
21 A' 763 -62 A' 825  
22 A' 589 -60 A' 649  
23 A' 572 -45 A' 617  
24 A' 391 -46 A' 437  
25 A' 155 -69 A' 224  
26 A" 936 -67 A" 1003  
27 A" 920 -76 A" 996  
28 A" 887 -91 A" 978  
29 A" 843 -75 A" 918  
30 A" 800 -52 A" 852  
31 A" 686 -54 A" 740  
32 A" 652 -36 A" 688  
33 A" 417 -33 A" 450  
34 A" 373 -27 A" 400  
35 A" 210 -7 A" 217  
36 A" 106 -5 A" 111  
The calculated vibrational frequencies were scaled by 0.8955

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.