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Compare vibrational frequencies for two calculations for C3H6O (Oxetane)


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 A1 A1   2927 2973 -46.4 0.984   1.063 1.061 0.002 1.002   26.03 18.74 7.30 1.390          
2 A1 A1   2903 2927 -24.4 0.992   1.058 1.058 0.000 1.000   12.65 1.54 11.11 8.205          
3 A1 A1   1531 1519 12.0 1.008   1.132 1.123 0.009 1.008   0.00 0.02 -0.02 0.116          
4 A1 A1   1474 1465 9.2 1.006   1.113 1.102 0.011 1.010   1.88 2.44 -0.56 0.769          
5 A1 A1   1379 1337 42.2 1.032   1.457 1.429 0.028 1.020   13.18 3.06 10.11 4.303          
6 A1 A1   1028 1018 10.3 1.010   4.953 4.043 0.910 1.225   20.58 3.21 17.37 6.406          
7 A1 A1   925 900 24.6 1.027   2.675 3.283 -0.608 0.815   31.53 28.94 2.60 1.090          
8 A1 A1   808 763 45.6 1.060   5.830 6.100 -0.270 0.956   5.26 4.30 0.96 1.224          
9 A2 A2   2937 2975 -38.8 0.987   1.112 1.112 0.000 1.000   0.00 0.00 0.00            
10 A2 A2   1212 1200 12.3 1.010   1.127 1.141 -0.015 0.987   0.00 0.00 0.00            
11 A2 A2   1145 1122 23.7 1.021   1.097 1.082 0.015 1.014   0.00 0.00 0.00            
12 A2 A2   815 819 -4.3 0.995   1.084 1.086 -0.002 0.998   0.00 0.00 0.00            
13 B1 B1   2972 3035 -63.2 0.979   1.110 1.110 0.000 1.000   84.29 26.78 57.51 3.148          
14 B1 B1   2934 2974 -40.8 0.986   1.115 1.115 0.000 1.000   72.86 72.98 -0.11 0.998          
15 B1 B1   1188 1159 28.9 1.025   1.267 1.395 -0.128 0.908   0.43 1.59 -1.17 0.267          
16 B1 B1   1143 1104 38.9 1.035   1.540 1.380 0.160 1.116   6.36 1.60 4.75 3.968          
17 B1 B1   744 748 -4.1 0.994   1.067 1.066 0.001 1.001   0.00 0.23 -0.23 0.001          
18 B1 B1   81 86i 167.4 -0.937   1.875 1.877 -0.001 0.999   4.77 3.35 1.42 1.425          
19 B2 B2   2895 2920 -24.9 0.991   1.054 1.054 0.000 1.000   169.30 126.32 42.98 1.340          
20 B2 B2   1503 1491 11.7 1.008   1.090 1.087 0.003 1.003   7.57 4.25 3.32 1.782          
21 B2 B2   1302 1267 35.1 1.028   1.294 1.308 -0.014 0.989   0.10 0.43 -0.33 0.236          
22 B2 B2   1261 1226 34.7 1.028   1.510 1.506 0.004 1.003   6.88 10.75 -3.87 0.640          
23 B2 B2   1053 1009 44.7 1.044   11.157 9.618 1.539 1.160   134.25 87.81 46.44 1.529          
24 B2 B2   908 932 -23.7 0.975   2.339 2.388 -0.049 0.980   1.62 8.59 -6.97 0.188          
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.