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)

MP2=FULL/cc-pV(T+d)Z

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3383 27 A' 3356  
2 A' 3012 37 A' 2975  
3 A' 2982 55 A' 2927  
4 A' 2965 76 A' 2889  
5 A' 2841 17 A' 2824  
6 A' 1468 -16 A' 1484  
7 A' 1445 -2 A' 1447  
8 A' 1330 38 A' 1292  
9 A' 1263 -10 A' 1273  
10 A' 1197 -31 A' 1228  
11 A' 1175 -6 A' 1181  
12 A' 1034 60 A' 974  
13 A' 968 48 A' 920  
14 A' 917 16 A' 901  
15 A' 882 11 A' 871  
16 A' 851 19 A' 832  
17 A' 734 -55 A' 789  
18 A' 552 -27 A' 579  
19 A' 303 4 A' 299  
20 A" 2993 26 A" 2967  
21 A" 2977 61 A" 2916  
22 A" 2955 76 A" 2879  
23 A" 2841 23 A" 2818  
24 A" 1450 -9 A" 1459  
25 A" 1426 14 A" 1412  
26 A" 1366 25 A" 1341  
27 A" 1266 -2 A" 1268  
28 A" 1247 36 A" 1211  
29 A" 1193 -10 A" 1203  
30 A" 1152 -19 A" 1171  
31 A" 1093 -6 A" 1099  
32 A" 1057 34 A" 1023  
33 A" 909 26 A" 883  
34 A" 835 -13 A" 848  
35 A" 592 -8 A" 600  
36 A" 49 -16 A" 65  
The calculated vibrational frequencies were scaled by 0.9481

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.