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 (Pyrrolidine)

HF/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3423 67 A' 3356  
2 A' 2947 -28 A' 2975  
3 A' 2922 -5 A' 2927  
4 A' 2905 16 A' 2889  
5 A' 2804 -20 A' 2824  
6 A' 1507 23 A' 1484  
7 A' 1480 33 A' 1447  
8 A' 1389 97 A' 1292  
9 A' 1307 34 A' 1273  
10 A' 1240 12 A' 1228  
11 A' 1211 30 A' 1181  
12 A' 1038 64 A' 974  
13 A' 974 54 A' 920  
14 A' 920 19 A' 901  
15 A' 873 2 A' 871  
16 A' 859 27 A' 832  
17 A' 752 -37 A' 789  
18 A' 565 -14 A' 579  
19 A' 277 -22 A' 299  
20 A" 2926 -41 A" 2967  
21 A" 2913 -3 A" 2916  
22 A" 2893 14 A" 2879  
23 A" 2797 -21 A" 2818  
24 A" 1491 32 A" 1459  
25 A" 1459 47 A" 1412  
26 A" 1433 92 A" 1341  
27 A" 1319 51 A" 1268  
28 A" 1301 90 A" 1211  
29 A" 1233 30 A" 1203  
30 A" 1193 22 A" 1171  
31 A" 1120 21 A" 1099  
32 A" 1085 62 A" 1023  
33 A" 902 19 A" 883  
34 A" 849 1 A" 848  
35 A" 620 20 A" 600  
36 A" 53 -12 A" 65  
The calculated vibrational frequencies were scaled by 0.9085

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.