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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for N2H5+ (protonated hydrazine)

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'   3355 3313 42.1 1.013   1.050 1.050 0.000 1.000   1.05 1.05 0.00 1.000
2 A' A'   3321 3281 40.2 1.012   1.096 1.091 0.005 1.004   1.10 1.09 0.00 1.004
3 A' A'   3232 3178 54.4 1.017   1.034 1.036 -0.002 0.998   1.03 1.04 -0.00 0.998
4 A' A'   1670 1651 18.8 1.011   1.040 1.040 0.000 1.000   1.04 1.04 0.00 1.000
5 A' A'   1636 1614 21.6 1.013   1.067 1.067 -0.001 0.999   1.07 1.07 -0.00 0.999
6 A' A'   1560 1519 40.7 1.027   1.166 1.145 0.021 1.018   1.17 1.15 0.02 1.018
7 A' A'   1177 1173 3.8 1.003   1.389 1.445 -0.055 0.962   1.39 1.44 -0.06 0.962
8 A' A'   1039 1041 -2.1 0.998   1.524 1.378 0.145 1.105   1.52 1.38 0.15 1.105
9 A' A'   894 882 11.6 1.013   2.223 2.553 -0.331 0.870   2.22 2.55 -0.33 0.870
10 A" A"   3453 3421 32.2 1.009   1.102 1.100 0.002 1.002   1.10 1.10 0.00 1.002
11 A" A"   3336 3308 28.6 1.009   1.097 1.095 0.002 1.002   1.10 1.10 0.00 1.002
12 A" A"   1645 1622 23.2 1.014   1.034 1.034 -0.001 0.999   1.03 1.03 -0.00 0.999
13 A" A"   1410 1386 23.9 1.017   1.277 1.270 0.007 1.006   1.28 1.27 0.01 1.006
14 A" A"   1032 1024 8.2 1.008   1.058 1.061 -0.003 0.997   1.06 1.06 -0.00 0.997
15 A" A"   307 327 -20.1 0.939   1.030 1.032 -0.002 0.998   1.03 1.03 -0.00 0.998
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.