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)

BLYP/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3287 -58 A' 3345  
2 A' 3031 56 A' 2975  
3 A' 3000 50 A' 2950  
4 A' 2975 57 A' 2918  
5 A' 2961 56 A' 2905  
6 A' 2847 -40 A' 2887  
7 A' 1631 17 A' 1614  
8 A' 1477 10 A' 1467  
9 A' 1455 12 A' 1443  
10 A' 1340 -50 A' 1390  
11 A' 1253 -38 A' 1291  
12 A' 1205 -32 A' 1237  
13 A' 1118 -19 A' 1137  
14 A' 1049 -71 A' 1120  
15 A' 934 -116 A' 1050  
16 A' 855 -110 A' 965  
17 A' 832 44 A' 788  
18 A' 793 41 A' 752  
19 A' 653 47 A' 606  
20 A' 390 -58 A' 448  
21 A' 135 -39 A' 174  
22 A" 3370 -41 A" 3411  
23 A" 3006 36 A" 2970  
24 A" 2956 -1 A" 2957  
25 A" 1447 -5 A" 1452  
26 A" 1306 93 A" 1213  
27 A" 1240 55 A" 1185  
28 A" 1226 58 A" 1168  
29 A" 1191 155 A" 1036  
30 A" 1137   A"   947 questionable
31 A" 1004 79 A" 925  
32 A" 905 -7 A" 912  
33 A" 883 -0 A" 883  
34 A" 743 -45 A" 788  
35 A" 375 21 A" 354  
36 A" 266 26 A" 240  
The calculated vibrational frequencies were scaled by 0.9919

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.