National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 was 2
3 Ag 1725 55 Ag 1670 C=O was 3
4 Ag 1413 -2 Ag 1415 C-O-H was 4
5 Ag 1373 -2 Ag 1375 H-C-O was 5
6 Ag 1214 0 Ag 1214 C-O was 6
7 Ag 663 -14 Ag 677 O-C=O was 7
8 Ag 164        
9 Ag 146 9 Ag 137 ipb O-H.O was 9
10 Au 1100 50 Au 1050 opb C-H was 13
11 Au 871 -51 Au 922 opb O-H was 14
12 Au 152 -16 Au 168 opb O-H.O was 15
13 Au 68 -1 Au 69 twist was 16
14 Bg 1096 36 Bg 1060 opb C-H was 10
15 Bg 830        
16 Bg 219 -11 Bg 230 opb O-H.O was 12
17 Bu 3482 398 Bu 3084 O-H was 17
18 Bu 2985 46 Bu 2939 C-H was 18
19 Bu 1771 25 Bu 1746 C=O was 19
20 Bu 1400 -54 Bu 1454 C-O-H was 20
21 Bu 1359 -5 Bu 1364 H-C-O was 21
22 Bu 1219 1 Bu 1218 C-O was 22
23 Bu 678 -20 Bu 698 O-C=O was 23
24 Bu 201 -67 Bu 268 O-H.O was 24
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.