National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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.
© 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 N2O5 (Dinitrogen pentoxide)

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'   1773 1782 -8.3 0.995   14.556 14.601 -0.044 0.997   739.54 149.27 590.27 4.954
2 A' A'   1457 1304 153.4 1.118   15.091 15.238 -0.147 0.990   80.76 55.05 25.70 1.467
3 A' A'   1349 1208 141.5 1.117   15.450 15.497 -0.047 0.997   392.85 322.44 70.41 1.218
4 A' A'   965 818 147.1 1.180   15.199 15.164 0.035 1.002   61.52 101.45 -39.93 0.606
5 A' A'   893 727 165.6 1.228   15.285 14.982 0.303 1.020   576.73 31.75 544.97 18.162
6 A' A'   874 680 194.0 1.285   14.904 15.288 -0.384 0.975   32.20 222.46 -190.25 0.145
7 A' A'   760 579 181.7 1.314   15.552 15.341 0.211 1.014   65.05 84.20 -19.15 0.773
8 A' A'   633 503 130.4 1.259   15.326 15.490 -0.164 0.989   14.80 228.43 -213.63 0.065
9 A' A'   449 233 215.6 1.924   15.635 15.401 0.234 1.015   4.84 202.55 -197.71 0.024
10 A' A'   225 179 46.8 1.262   15.803 15.792 0.011 1.001   3.31 3.79 -0.47 0.875
11 A" A"   1794 1919 -125.0 0.935   14.576 14.605 -0.029 0.998   777.99 165.71 612.28 4.695
12 A" A"   782 690 92.5 1.134   14.441 14.418 0.023 1.002   25.08 10.35 14.73 2.422
13 A" A"   590 436 154.0 1.353   15.733 15.731 0.003 1.000   0.00 5.14 -5.14 0.000
14 A" A"   90 82 8.4 1.103   15.981 15.984 -0.003 1.000   0.25 0.00 0.25 180.500
15 A" A"   24 37 -12.9 0.652   15.954 15.958 -0.004 1.000   0.67 0.00 0.67 2228.000
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.