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)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3104 -241 A' 3345  
2 A' 3094 119 A' 2975  
3 A' 3089 139 A' 2950  
4 A' 2992 74 A' 2918  
5 A' 2986 81 A' 2905  
6 A' 2933 46 A' 2887  
7 A' 1638 24 A' 1614  
8 A' 1478 11 A' 1467  
9 A' 1459 16 A' 1443  
10 A' 1342 -48 A' 1390  
11 A' 1249 -42 A' 1291  
12 A' 1187 -50 A' 1237  
13 A' 1100 -37 A' 1137  
14 A' 1079 -41 A' 1120  
15 A' 953 -97 A' 1050  
16 A' 891 -74 A' 965  
17 A' 846 58 A' 788  
18 A' 736 -16 A' 752  
19 A' 609 3 A' 606  
20 A' 377 -71 A' 448  
21 A' 98 -76 A' 174  
22 A" 3253 -158 A" 3411  
23 A" 3099 129 A" 2970  
24 A" 2986 29 A" 2957  
25 A" 1452 -0 A" 1452  
26 A" 1320 107 A" 1213  
27 A" 1238 53 A" 1185  
28 A" 1212 44 A" 1168  
29 A" 1189 153 A" 1036  
30 A" 1171   A"   947 questionable
31 A" 982 57 A" 925  
32 A" 947 35 A" 912  
33 A" 918 35 A" 883  
34 A" 748 -40 A" 788  
35 A" 325 -29 A" 354  
36 A" 199 -41 A" 240  
The calculated vibrational frequencies were scaled by 0.885

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.