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 C2H4O4 (Formic acid dimer)

HF/aug-cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3437        
2 Ag 2987 38 Ag 2949 C-H
3 Ag 1725 55 Ag 1670 C=O
4 Ag 1413 -2 Ag 1415 C-O-H
5 Ag 1373 -2 Ag 1375 H-C-O
6 Ag 1214 0 Ag 1214 C-O
7 Ag 663 -14 Ag 677 O-C=O
8 Ag 164        
9 Ag 146 9 Ag 137 ipb O-H.O
10 Au 1100 40 Bg 1060 opb C-H
11 Au 871        
12 Au 152 -78 Bg 230 opb O-H.O
13 Au 68 -982 Au 1050 opb C-H
14 Bg 1096 174 Au 922 opb O-H
15 Bg 830 661 Au 168 opb O-H.O
16 Bg 219 150 Au 69 twist
17 Bu 3482 398 Bu 3084 O-H
18 Bu 2985 46 Bu 2939 C-H
19 Bu 1771 25 Bu 1746 C=O
20 Bu 1400 -54 Bu 1454 C-O-H
21 Bu 1359 -5 Bu 1364 H-C-O
22 Bu 1219 1 Bu 1218 C-O
23 Bu 678 -20 Bu 698 O-C=O
24 Bu 201 -67 Bu 268 O-H.O
The calculated vibrational frequencies were scaled by 0.9106

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.