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 C4H4S (Thiophene)

MP2/SDD

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3158 32 A1 3126  
2 A1 3116 18 A1 3098  
3 A1 1359 -50 A1 1409  
4 A1 1323 -37 A1 1360  
5 A1 1081 -2 A1 1083  
6 A1 999 -37 A1 1036  
7 A1 755 -117 A1 872  
8 A1 568 -40 A1 608  
9 A2 784 -83 A2 867  
10 A2 572 -116 A2 688  
11 A2 478 -89 A2 567  
12 B1 738 -101 B1 839  
13 B1 634 -78 B1 712  
14 B1 402 -50 B1 452  
15 B2 3153 28 B2 3125  
16 B2 3098 12 B2 3086  
17 B2 1446 -58 B2 1504  
18 B2 1234 -22 B2 1256  
19 B2 1081 -4 B2 1085  
20 B2 838 -65 B2 903  
21 B2 660 -91 B2 751  
The calculated vibrational frequencies were scaled by 0.9653

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.