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 C4H6O (Cyclobutanone)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2969 35 A1 2934  
2 A1 2943 51 A1 2892  
3 A1 1693 -121 A1 1814  
4 A1 1474 4 A1 1470  
5 A1 1429 28 A1 1401  
6 A1 1221 -70 A1 1291  
7 A1 933 -84 A1 1017  
8 A1 816 -32 A1 848  
9 A1 647 -20 A1 667  
10 A2 3002 23 A2 2979  
11 A2 1188 -8 A2 1196  
12 A2 935 -228 A2 1163  
13 A2 658 -251 A2 909  
14 B1 3033 28 B1 3005 B1 and B2 switched
15 B1 2995 16 B1 2979  
16 B1 1186 -23 B1 1209  
17 B1 1081 8 B1 1073  
18 B1 730 -4 B1 734  
19 B1 387 -8 B1 395  
20 B1 48 -15 B1 63  
21 B2 2939 5 B2 2934 B1 and B2 switched
22 B2 1417 16 B2 1401  
23 B2 1248 -82 B2 1330  
24 B2 1181 -62 B2 1243  
25 B2 1061 -64 B2 1125  
26 B2 904 -53 B2 957  
27 B2 431 -26 B2 457  
The calculated vibrational frequencies were scaled by 0.9745

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.