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)

mPW1PW91/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3428 72 A' 3356  
2 A' 3001 26 A' 2975  
3 A' 2963 36 A' 2927  
4 A' 2944 55 A' 2889  
5 A' 2798 -26 A' 2824  
6 A' 1495 11 A' 1484  
7 A' 1472 25 A' 1447  
8 A' 1352 60 A' 1292  
9 A' 1277 4 A' 1273  
10 A' 1200 -28 A' 1228  
11 A' 1186 5 A' 1181  
12 A' 1048 74 A' 974  
13 A' 974 54 A' 920  
14 A' 921 20 A' 901  
15 A' 874 3 A' 871  
16 A' 802 -30 A' 832  
17 A' 702 -87 A' 789  
18 A' 515 -64 A' 579  
19 A' 247 -52 A' 299  
20 A" 2980 13 A" 2967  
21 A" 2957 41 A" 2916  
22 A" 2934 55 A" 2879  
23 A" 2790 -28 A" 2818  
24 A" 1480 21 A" 1459  
25 A" 1457 45 A" 1412  
26 A" 1409 68 A" 1341  
27 A" 1300 32 A" 1268  
28 A" 1272 61 A" 1211  
29 A" 1217 14 A" 1203  
30 A" 1165 -6 A" 1171  
31 A" 1114 15 A" 1099  
32 A" 1089 66 A" 1023  
33 A" 913 30 A" 883  
34 A" 855 7 A" 848  
35 A" 628 28 A" 600  
36 A" 38 -27 A" 65  
The calculated vibrational frequencies were scaled by 0.9466

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.