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)

CCD/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3394 38 A' 3356  
2 A' 2977 2 A' 2975  
3 A' 2951 24 A' 2927  
4 A' 2928 39 A' 2889  
5 A' 2811 -13 A' 2824  
6 A' 1519 35 A' 1484  
7 A' 1499 52 A' 1447  
8 A' 1372 80 A' 1292  
9 A' 1296 23 A' 1273  
10 A' 1210 -18 A' 1228  
11 A' 1194 13 A' 1181  
12 A' 1049 75 A' 974  
13 A' 979 59 A' 920  
14 A' 908 7 A' 901  
15 A' 862 -9 A' 871  
16 A' 819 -13 A' 832  
17 A' 735 -54 A' 789  
18 A' 545 -34 A' 579  
19 A' 249 -50 A' 299  
20 A" 2958 -9 A" 2967  
21 A" 2944 28 A" 2916  
22 A" 2917 38 A" 2879  
23 A" 2808 -10 A" 2818  
24 A" 1505 46 A" 1459  
25 A" 1485 73 A" 1412  
26 A" 1431 90 A" 1341  
27 A" 1314 46 A" 1268  
28 A" 1285 74 A" 1211  
29 A" 1230 27 A" 1203  
30 A" 1174 3 A" 1171  
31 A" 1106 7 A" 1099  
32 A" 1078 55 A" 1023  
33 A" 904 21 A" 883  
34 A" 854 6 A" 848  
35 A" 626 26 A" 600  
36 A" 12 -53 A" 65  
The calculated vibrational frequencies were scaled by 0.9595

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.