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 C3H4N2 (1H-Pyrazole)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3356 -167 A' 3523  
2 A' 3151 -4 A' 3155  
3 A' 3122 -15 A' 3137  
4 A' 3115 -11 A' 3126  
5 A' 1476 -55 A' 1531  
6 A' 1381 -66 A' 1447  
7 A' 1325 -70 A' 1395  
8 A' 1267 -91 A' 1358  
9 A' 1136 -118 A' 1254  
10 A' 1067 -92 A' 1159  
11 A' 1032 -89 A' 1121  
12 A' 987 -67 A' 1054  
13 A' 938 -71 A' 1009  
14 A' 834 -90 A' 924  
15 A' 829 -79 A' 908  
16 A" 825 -54 A" 879  
17 A" 780 -53 A" 833  
18 A" 695 -50 A" 745  
19 A" 588 -86 A" 674  
20 A" 571 -52 A" 623  
21 A" 367 -149 A" 516  
The calculated vibrational frequencies were scaled by 0.8924

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.