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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)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   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
19 08 20 15 07

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.