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)

LSDA/3-21G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3339 -17 A' 3356  
2 A' 3044 69 A' 2975  
3 A' 2992 65 A' 2927  
4 A' 2978 89 A' 2889  
5 A' 2785 -39 A' 2824  
6 A' 1488 4 A' 1484  
7 A' 1462 15 A' 1447  
8 A' 1343 51 A' 1292  
9 A' 1279 6 A' 1273  
10 A' 1196 -32 A' 1228  
11 A' 1184 3 A' 1181  
12 A' 1052 78 A' 974  
13 A' 995 75 A' 920  
14 A' 931 30 A' 901  
15 A' 888 17 A' 871  
16 A' 810 -22 A' 832  
17 A' 696 -93 A' 789  
18 A' 531 -48 A' 579  
19 A' 288 -11 A' 299  
20 A" 3023 56 A" 2967  
21 A" 2983 67 A" 2916  
22 A" 2973 94 A" 2879  
23 A" 2778 -40 A" 2818  
24 A" 1468 9 A" 1459  
25 A" 1442 30 A" 1412  
26 A" 1389 48 A" 1341  
27 A" 1288 20 A" 1268  
28 A" 1268 57 A" 1211  
29 A" 1214 11 A" 1203  
30 A" 1147 -24 A" 1171  
31 A" 1105 6 A" 1099  
32 A" 1074 51 A" 1023  
33 A" 916 33 A" 883  
34 A" 857 9 A" 848  
35 A" 623 23 A" 600  
36 A" 23 -42 A" 65  
The calculated vibrational frequencies were scaled by 0.9836

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.