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/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3447 91 A' 3356  
2 A' 2986 11 A' 2975  
3 A' 2957 30 A' 2927  
4 A' 2932 43 A' 2889  
5 A' 2837 13 A' 2824  
6 A' 1510 26 A' 1484  
7 A' 1486 39 A' 1447  
8 A' 1382 90 A' 1292  
9 A' 1302 29 A' 1273  
10 A' 1224 -4 A' 1228  
11 A' 1197 16 A' 1181  
12 A' 1054 80 A' 974  
13 A' 964 44 A' 920  
14 A' 911 10 A' 901  
15 A' 862 -9 A' 871  
16 A' 801 -31 A' 832  
17 A' 714 -75 A' 789  
18 A' 534 -45 A' 579  
19 A' 237 -62 A' 299  
20 A" 2962 -5 A" 2967  
21 A" 2943 27 A" 2916  
22 A" 2914 35 A" 2879  
23 A" 2831 13 A" 2818  
24 A" 1497 38 A" 1459  
25 A" 1470 58 A" 1412  
26 A" 1431 90 A" 1341  
27 A" 1327 59 A" 1268  
28 A" 1305 94 A" 1211  
29 A" 1234 31 A" 1203  
30 A" 1185 14 A" 1171  
31 A" 1118 19 A" 1099  
32 A" 1088 65 A" 1023  
33 A" 909 26 A" 883  
34 A" 847 -1 A" 848  
35 A" 629 29 A" 600  
36 A" 25 -40 A" 65  
The calculated vibrational frequencies were scaled by 0.9014

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.