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)

LSDA/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3425 69 A' 3356  
2 A' 3036 61 A' 2975  
3 A' 2995 68 A' 2927  
4 A' 2980 91 A' 2889  
5 A' 2812 -12 A' 2824  
6 A' 1424 -60 A' 1484  
7 A' 1399 -48 A' 1447  
8 A' 1305 13 A' 1292  
9 A' 1243 -30 A' 1273  
10 A' 1184 -44 A' 1228  
11 A' 1160 -21 A' 1181  
12 A' 1045 71 A' 974  
13 A' 980 60 A' 920  
14 A' 936 35 A' 901  
15 A' 901 30 A' 871  
16 A' 837 5 A' 832  
17 A' 727 -62 A' 789  
18 A' 557 -22 A' 579  
19 A' 302 3 A' 299  
20 A" 3018 51 A" 2967  
21 A" 2991 75 A" 2916  
22 A" 2972 93 A" 2879  
23 A" 2811 -7 A" 2818  
24 A" 1403 -56 A" 1459  
25 A" 1381 -31 A" 1412  
26 A" 1357 16 A" 1341  
27 A" 1248 -20 A" 1268  
28 A" 1221 10 A" 1211  
29 A" 1173 -30 A" 1203  
30 A" 1149 -22 A" 1171  
31 A" 1105 6 A" 1099  
32 A" 1052 29 A" 1023  
33 A" 927 44 A" 883  
34 A" 837 -11 A" 848  
35 A" 612 12 A" 600  
36 A" 96 31 A" 65  
The calculated vibrational frequencies were scaled by 0.9887

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.