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 C4H8O (Furan, tetrahydro-)

CCD/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3001 39 A 2962  
2 A 2985 44 A 2941  
3 A 2944 31 A 2913  
4 A 2917 42 A 2875  
5 A 1499 11 A 1488  
6 A 1461 -1 A 1462  
7 A 1361 -3 A 1365  
8 A 1311 3 A 1308  
9 A 1215 -12 A 1227  
10 A 1162 -16 A 1178  
11 A 1136 -6 A 1142  
12 A 1010 -19 A 1029  
13 A 905 -14 A 919  
14 A 888 -7 A 895  
15 A 821 -19 A 840  
16 A 640 -17 A 657  
17 A 250 -36 A 286  
18 A 3010 38 B 2972  
19 A 2983 49 B 2934  
20 A 2945 33 B 2912  
21 A 2913 55 B 2858  
22 A 1489 12 B 1477  
23 A 1451 1 B 1450  
24 A 1330 -4 B 1334  
25 A 1280 -12 B 1292  
26 A 1217 -27 B 1244  
27 A 1143 -19 B 1162  
28 A 1093 23 B 1070  
29 A 937 -18 B 955  
30 A 886 -24 B 910  
31 A 858 -7 B 865  
32 A 556 -35 B 591  
33 A 57 -80 B 137  
The calculated vibrational frequencies were scaled by 0.9423

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.