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)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3406 50 A' 3356  
2 A' 3021 46 A' 2975  
3 A' 2988 61 A' 2927  
4 A' 2953 64 A' 2889  
5 A' 2847 23 A' 2824  
6 A' 1497 13 A' 1484  
7 A' 1482 35 A' 1447  
8 A' 1368 76 A' 1292  
9 A' 1293 20 A' 1273  
10 A' 1199 -29 A' 1228  
11 A' 1187 6 A' 1181  
12 A' 1048 74 A' 974  
13 A' 972 52 A' 920  
14 A' 898 -3 A' 901  
15 A' 854 -17 A' 871  
16 A' 814 -18 A' 832  
17 A' 724 -65 A' 789  
18 A' 524 -55 A' 579  
19 A' 237 -62 A' 299  
20 A" 3001 34 A" 2967  
21 A" 2981 65 A" 2916  
22 A" 2940 61 A" 2879  
23 A" 2845 27 A" 2818  
24 A" 1487 28 A" 1459  
25 A" 1468 56 A" 1412  
26 A" 1405 64 A" 1341  
27 A" 1300 32 A" 1268  
28 A" 1258 47 A" 1211  
29 A" 1222 19 A" 1203  
30 A" 1157 -14 A" 1171  
31 A" 1089 -10 A" 1099  
32 A" 1072 49 A" 1023  
33 A" 900 17 A" 883  
34 A" 852 4 A" 848  
35 A" 619 19 A" 600  
36 A" 47 -18 A" 65  
The calculated vibrational frequencies were scaled by 0.9631

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.