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 HCOOHH2O (Formic acid water dimer)

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   3735 3634 101.2 1.028   1.080 1.075 0.005 1.004   128.30 99.10 29.20 1.295
2 A A   3616 3457 158.7 1.046   1.049 1.052 -0.003 0.997   104.51 158.16 -53.65 0.661
3 A A   3436 3130 305.9 1.098   1.066 1.066 -0.000 1.000   487.21 564.51 -77.30 0.863
4 A A   2978 2982 -3.2 0.999   1.094 1.092 0.002 1.002   76.45 96.65 -20.20 0.791
5 A A   1794 1705 89.3 1.052   6.895 5.144 1.751 1.340   465.42 260.71 204.71 1.785
6 A A   1645 1644 0.6 1.000   1.084 1.112 -0.028 0.975   143.35 141.06 2.29 1.016
7 A A   1414 1418 -4.0 0.997   1.187 1.259 -0.073 0.942   5.03 1.41 3.62 3.572
8 A A   1371 1348 22.7 1.017   1.465 1.263 0.202 1.160   28.80 12.31 16.49 2.339
9 A A   1206 1181 25.2 1.021   3.498 4.194 -0.696 0.834   281.24 218.42 62.82 1.288
10 A A   1082 1031 51.0 1.049   1.592 1.358 0.234 1.172   0.73 26.90 -26.18 0.027
11 A A   842 925 -82.9 0.910   1.143 1.270 -0.127 0.900   239.51 152.03 87.48 1.575
12 A A   672 682 -9.5 0.986   4.159 2.340 1.819 1.777   66.83 162.39 -95.56 0.412
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.