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 C3H7N (Cyclopropylamine)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3189 -159 A' 3348  
2 A 3062 -38 A' 3100  
3 A 3050 18 A' 3032  
4 A 2991 16 A' 2975  
5 A 1653 36 A' 1617  
6 A 1456 0 A' 1456  
7 A 1350 -24 A' 1374  
8 A 1176 -38 A' 1214  
9 A 1088 -80 A' 1168  
10 A 1076 -74 A' 1150  
11 A 1003 -17 A' 1020  
12 A 862 -127 A' 989  
13 A 776 -29 A' 805  
14 A 743 -19 A' 762  
15 A 348 -60 A' 408  
16 A 3226 -186 A" 3412  
17 A 3183 83 A" 3100  
18 A 3043 20 A" 3023  
19 A 1411 -13 A" 1424  
20 A 1269 165 A" 1104  
21 A 1147 102 A" 1045  
22 A 1080 54 A" 1026  
23 A 1062 122 A" 940  
24 A 898 14 A" 884  
25 A 794 -36 A" 830  
26 A 335 -61 A" 396  
27 A 205 -49 A" 254  
The calculated vibrational frequencies were scaled by 0.9136

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.