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/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3426 70 A' 3356  
2 A' 3045 70 A' 2975  
3 A' 3003 76 A' 2927  
4 A' 2968 79 A' 2889  
5 A' 2867 43 A' 2824  
6 A' 1494 10 A' 1484  
7 A' 1478 31 A' 1447  
8 A' 1367 75 A' 1292  
9 A' 1292 19 A' 1273  
10 A' 1199 -29 A' 1228  
11 A' 1181 0 A' 1181  
12 A' 1050 76 A' 974  
13 A' 969 49 A' 920  
14 A' 901 -0 A' 901  
15 A' 860 -11 A' 871  
16 A' 817 -15 A' 832  
17 A' 729 -60 A' 789  
18 A' 533 -46 A' 579  
19 A' 237 -62 A' 299  
20 A" 3025 58 A" 2967  
21 A" 2995 79 A" 2916  
22 A" 2955 76 A" 2879  
23 A" 2865 47 A" 2818  
24 A" 1484 25 A" 1459  
25 A" 1464 52 A" 1412  
26 A" 1408 67 A" 1341  
27 A" 1302 34 A" 1268  
28 A" 1259 48 A" 1211  
29 A" 1223 20 A" 1203  
30 A" 1148 -23 A" 1171  
31 A" 1089 -10 A" 1099  
32 A" 1067 44 A" 1023  
33 A" 905 22 A" 883  
34 A" 849 1 A" 848  
35 A" 617 17 A" 600  
36 A" 65 0 A" 65  
The calculated vibrational frequencies were scaled by 0.9663

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.