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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for NH2CSNH2 (Thiourea)

A = HF/6-31G*

B = MP2/6-31G*

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A A   3556 3508 48.2 1.014   1.106 1.101 0.005 1.005   58.25 30.58 27.67 1.905
2 A A   3441 3387 54.5 1.016   1.049 1.049 -0.000 1.000   34.50 21.92 12.58 1.574
3 A A   1646 1607 38.9 1.024   1.168 1.184 -0.015 0.987   107.48 80.12 27.36 1.341
4 A A   1384 1386 -2.1 0.999   2.588 2.711 -0.123 0.954   374.29 335.00 39.28 1.117
5 A A   1044 1045 -0.8 0.999   2.142 1.839 0.303 1.165   76.42 69.15 7.26 1.105
6 A A   714 755 -40.9 0.946   4.283 5.310 -1.028 0.806   33.36 4.30 29.06 7.758
7 A A   475 552 -76.8 0.861   1.116 1.311 -0.195 0.852   0.13 176.33 -176.20 0.001
8 A A   447 448 -0.9 0.998   3.029 2.279 0.750 1.329   5.25 10.47 -5.22 0.502
9 A A   210 368 -158.1 0.571   1.152 1.130 0.022 1.020   88.36 157.77 -69.41 0.560
10 B B   3555 3508 47.3 1.013   1.104 1.100 0.004 1.003   88.49 60.67 27.82 1.459
11 B B   3434 3382 51.7 1.015   1.047 1.048 -0.000 1.000   108.75 75.20 33.54 1.446
12 B B   1621 1586 35.8 1.023   1.279 1.256 0.023 1.019   274.83 206.05 68.78 1.334
scaled by     0.8985 0.943

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.