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 C4H5N (Pyrrole)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3524 -7 A1 3531  
2 A1 3153 4 A1 3149  
3 A1 3128 -0 A1 3128  
4 A1 1431 -41 A1 1472  
5 A1 1364 -37 A1 1401  
6 A1 1112 -37 A1 1148  
7 A1 1070 -5 A1 1075  
8 A1 1002 -15 A1 1017  
9 A1 876 -5 A1 882  
10 A2 713 -151 A2 864  
11 A2 587 -106 A2 692  
12 A2 546 -68 A2 614  
13 B1 718 -109 B1 827  
14 B1 644 -78 B1 722  
15 B1 596 -25 B1 621  
16 B1 501 27 B1 475  
17 B2 3144 1 B2 3143  
18 B2 3116 -3 B2 3119  
19 B2 1505 -13 B2 1519  
20 B2 1407 -17 B2 1424  
21 B2 1286 -2 B2 1288  
22 B2 1147 13 B2 1134  
23 B2 1037 -12 B2 1049  
24 B2 860 -6 B2 866  
The calculated vibrational frequencies were scaled by 0.9568

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.