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 C2H3NO3 (Oxamic acid)

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 3581 241 A' 3340  
2 A' 3581 352 A' 3229  
3 A' 3441 841 A' 2600 hydrogen bonded
4 A' 3440 1699 A' 1741  
5 A' 3436 1749 A' 1687  
6 A' 3436 1841 A' 1595  
7 A' 1716 246 A' 1470  
8 A' 1715 355 A' 1360  
9 A' 1683 442 A' 1241  
10 A' 1683 599 A' 1084  
11 A' 1536 705 A' 831  
12 A' 1536 849 A' 687  
13 A' 1375 819 A' 556  
14 A' 1375 920 A' 455  
15 A' 1268 940 A' 328  
16 A' 1268 284 A" 984  
17 A' 1143 328 A" 815  
18 A' 1143 398 A" 745  
19 A' 1042 561 A" 481  
20 A' 1042 727 A" 315  
21 A' 761 599 A" 162  
The calculated vibrational frequencies were scaled by 0.9406

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.