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 C4H9N (Cyclobutylamine)

HF/aug-cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3383 38 A' 3345  
2 A' 2960 -15 A' 2975  
3 A' 2931 -19 A' 2950  
4 A' 2914 -4 A' 2918  
5 A' 2897 -8 A' 2905  
6 A' 2844 -43 A' 2887  
7 A' 1627 13 A' 1614  
8 A' 1483 16 A' 1467  
9 A' 1454 11 A' 1443  
10 A' 1375 -15 A' 1390  
11 A' 1291 0 A' 1291  
12 A' 1222 -15 A' 1237  
13 A' 1148 11 A' 1137  
14 A' 1052 -68 A' 1120  
15 A' 925 -125 A' 1050  
16 A' 865 -100 A' 965  
17 A' 852 64 A' 788  
18 A' 789 37 A' 752  
19 A' 659 53 A' 606  
20 A' 391 -57 A' 448  
21 A' 142 -32 A' 174  
22 A" 3454 43 A" 3411  
23 A" 2936 -34 A" 2970  
24 A" 2894 -63 A" 2957  
25 A" 1449 -3 A" 1452  
26 A" 1335 122 A" 1213  
27 A" 1265 80 A" 1185  
28 A" 1254 86 A" 1168  
29 A" 1204 168 A" 1036  
30 A" 1157   A"   947 questionable
31 A" 1010 85 A" 925  
32 A" 910 -2 A" 912  
33 A" 894 11 A" 883  
34 A" 747 -41 A" 788  
35 A" 382 28 A" 354  
36 A" 260 20 A" 240  
The calculated vibrational frequencies were scaled by 0.9104

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.