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 C4H8O (Furan, tetrahydro-)

B3PW91/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3010 48 A 2962  
2 A 2977 36 A 2941  
3 A 2951 38 A 2913  
4 A 2905 30 A 2875  
5 A 1462 -26 A 1488  
6 A 1426 -36 A 1462  
7 A 1332 -32 A 1365  
8 A 1282 -26 A 1308  
9 A 1205 -22 A 1227  
10 A 1145 -33 A 1178  
11 A 1117 -25 A 1142  
12 A 1007 -22 A 1029  
13 A 910 -9 A 919  
14 A 890 -5 A 895  
15 A 816 -24 A 840  
16 A 651 -6 A 657  
17 A 234 -52 A 286  
18 A 3020 48 B 2972  
19 A 2975 41 B 2934  
20 A 2953 41 B 2912  
21 A 2900 42 B 2858  
22 A 1449 -28 B 1477  
23 A 1415 -35 B 1450  
24 A 1305 -29 B 1334  
25 A 1249 -43 B 1292  
26 A 1206 -38 B 1244  
27 A 1135 -27 B 1162  
28 A 1071 1 B 1070  
29 A 934 -21 B 955  
30 A 882 -28 B 910  
31 A 847 -18 B 865  
32 A 559 -32 B 591  
33 A 50 -87 B 137  
The calculated vibrational frequencies were scaled by 0.9646

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.