National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 (Pyrrolidine)

B3LYP/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3430 74 A' 3356  
2 A' 3038 63 A' 2975  
3 A' 2993 66 A' 2927  
4 A' 2974 85 A' 2889  
5 A' 2842 18 A' 2824  
6 A' 1489 5 A' 1484  
7 A' 1465 18 A' 1447  
8 A' 1347 55 A' 1292  
9 A' 1270 -3 A' 1273  
10 A' 1192 -36 A' 1228  
11 A' 1173 -8 A' 1181  
12 A' 1045 71 A' 974  
13 A' 961 41 A' 920  
14 A' 906 5 A' 901  
15 A' 864 -7 A' 871  
16 A' 795 -37 A' 832  
17 A' 696 -93 A' 789  
18 A' 519 -60 A' 579  
19 A' 250 -49 A' 299  
20 A" 3009 42 A" 2967  
21 A" 2980 64 A" 2916  
22 A" 2960 81 A" 2879  
23 A" 2835 17 A" 2818  
24 A" 1473 14 A" 1459  
25 A" 1449 37 A" 1412  
26 A" 1391 50 A" 1341  
27 A" 1287 19 A" 1268  
28 A" 1267 56 A" 1211  
29 A" 1205 2 A" 1203  
30 A" 1151 -20 A" 1171  
31 A" 1097 -2 A" 1099  
32 A" 1067 44 A" 1023  
33 A" 905 22 A" 883  
34 A" 838 -10 A" 848  
35 A" 615 15 A" 600  
36 A" 31 -34 A" 65  
The calculated vibrational frequencies were scaled by 0.9684

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.