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Compare vibrational frequencies for two calculations for C3H6O2 (1,3-Dioxolane)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 0.831 -1.298 1.936 -1.483
  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   2966 3013 -47.1 0.984   1.095 1.100 -0.004 0.996   30.16 14.29 2.111
2 A A   2903 2914 -11.3 0.996   1.056 1.069 -0.013 0.988   90.30 0.98 91.793
3 A A   2885 2909 -23.3 0.992   1.073 1.054 0.019 1.018   57.39 109.62 0.524
4 A A   1548 1523 25.1 1.016   1.106 1.102 0.004 1.004   10.73 6.33 1.695
5 A A   1510 1485 24.8 1.017   1.112 1.111 0.002 1.001   4.24 1.75 2.430
6 A A   1382 1339 42.6 1.032   1.397 1.346 0.051 1.038   16.27 9.69 1.679
7 A A   1237 1212 25.2 1.021   1.169 1.238 -0.069 0.944   9.02 6.78 1.331
8 A A   1215 1167 47.5 1.041   1.316 1.265 0.051 1.041   85.10 53.18 1.600
9 A A   1168 1120 47.6 1.042   2.611 1.780 1.467   207.83 22.76 9.132
10 A A   1139 1101 37.6 1.034   1.863 3.161 0.589   31.94 138.49 0.231
11 A A   962 936 26.3 1.028   4.418 2.482 1.780   2.18 0.51 4.258
12 A A   927 926 0.9 1.001   2.401 3.884 0.618   8.28 8.02 1.032
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.