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 C4H4N2 (1,3-Diazine)

MP2/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3121 39 A1 3082  
2 A1 3103 50 A1 3053  
3 A1 3075 26 A1 3049  
4 A1 1481 -91 A1 1572  
5 A1 1342 -123 A1 1465  
6 A1 1085 -70 A1 1155  
7 A1 1021 -44 A1 1065  
8 A1 905 -64 A1 969  
9 A1 647 -32 A1 679  
10 A2 840 -120 A2 960  
11 A2 386 -12 A2 398  
12 B1 884 -149 B1 1033  
13 B1 781 -199 B1 980  
14 B1 736 -68 B1 804  
15 B1 648 -71 B1 719  
16 B1 302 -45 B1 347  
17 B2 3087 40 B2 3047  
18 B2 1495 -74 B2 1569  
19 B2 1414 3 B2 1411  
20 B2 1347 -9 B2 1356  
21 B2 1178 -46 B2 1224  
22 B2 1131 -27 B2 1158  
23 B2 1012 -59 B2 1071  
24 B2 601 -20 B2 621  
The calculated vibrational frequencies were scaled by 0.976

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.