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Compare vibrational frequencies for two calculations for CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)


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   3089 3147 -58.5 0.981   1.119 1.119 -0.000 1.000   13.58 5.37 8.21 2.530          
2 A A   3013 3053 -39.7 0.987   1.063 1.060 0.003 1.002   2.63 0.48 2.16 5.508          
3 A A   2982 3041 -59.2 0.981   1.102 1.103 -0.001 0.999   40.39 19.66 20.73 2.054          
4 A A   2967 3030 -62.6 0.979   1.101 1.102 -0.001 0.999   27.69 13.95 13.74 1.985          
5 A A   2933 3001 -67.8 0.977   1.105 1.102 0.003 1.003   49.15 10.76 38.39 4.567          
6 A A   2926 2987 -60.8 0.980   1.102 1.107 -0.005 0.995   49.29 42.88 6.41 1.149          
7 A A   2883 2928 -45.6 0.984   1.039 1.037 0.002 1.002   50.77 14.61 36.15 3.474          
8 A A   2876 2910 -33.6 0.988   1.036 1.033 0.003 1.003   25.18 42.45 -17.26 0.593          
9 A A   1702 1651 50.7 1.031   5.323 5.374 -0.051 0.990   117.13 68.10 49.03 1.720          
10 A A   1493 1483 9.4 1.006   1.049 1.051 -0.002 0.998   5.90 4.72 1.18 1.250          
11 A A   1486 1476 10.6 1.007   1.070 1.060 0.009 1.009   7.05 10.60 -3.55 0.665          
12 A A   1474 1465 9.7 1.007   1.089 1.059 0.029 1.028   5.78 10.25 -4.48 0.564          
13 A A   1466 1453 13.2 1.009   1.107 1.051 0.057 1.054   0.97 7.29 -6.32 0.133          
14 A A   1459 1441 18.1 1.013   1.054 1.158 -0.104 0.910   6.43 0.98 5.44 6.543          
15 A A   1419 1392 26.4 1.019   1.312 1.315 -0.003 0.997   10.06 12.59 -2.53 0.799          
16 A A   1394 1366 27.6 1.020   1.224 1.195 0.028 1.024   35.76 17.71 18.04 2.019          
17 A A   1287 1260 26.6 1.021   2.949 3.213 -0.264 0.918   189.39 155.21 34.18 1.220          
18 A A   1193 1164 29.1 1.025   1.448 1.408 0.040 1.029   1.09 0.29 0.80 3.729          
19 A A   1161 1133 27.5 1.024   1.271 1.262 0.010 1.008   7.56 2.94 4.62 2.574          
20 A A   1116 1075 40.4 1.038   4.776 4.904 -0.128 0.974   140.76 95.15 45.62 1.479          
21 A A   1057 1035 21.7 1.021   1.533 1.467 0.066 1.045   3.59 1.73 1.86 2.074          
22 A A   1008 989 19.5 1.020   1.427 1.447 -0.020 0.986   3.24 3.72 -0.48 0.871          
23 A A   919 900 18.1 1.020   1.777 1.755 0.022 1.013   15.99 4.67 11.32 3.422          
24 A A   908 783 124.9 1.159   1.349 1.761 -0.412 0.766   57.78 50.54 7.25 1.143          
25 A A   793 782 11.1 1.014   2.665 2.097 0.568 1.271   10.88 18.31 -7.43 0.594          
26 A A   744 721 23.3 1.032   1.341 1.204 0.137 1.114   3.30 3.00 0.30 1.099          
27 A A   537 508 28.3 1.056   2.156 2.493 -0.337 0.865   4.02 4.46 -0.45 0.900          
28 A A   460 445 14.8 1.033   3.013 2.784 0.229 1.082   8.87 5.15 3.72 1.722          
29 A A   401 394 6.8 1.017   2.245 2.225 0.020 1.009   0.79 0.67 0.12 1.181          
30 A A   288 299 -11.8 0.960   2.167 2.004 0.163 1.081   1.75 1.29 0.46 1.358          
31 A A   214 230 -15.9 0.931   1.228 1.248 -0.021 0.983   2.12 1.53 0.59 1.389          
32 A A   166 187 -20.5 0.891   1.054 1.050 0.004 1.004   1.28 1.11 0.17 1.152          
33 A A   59 79 -19.7 0.750   2.528 2.814 -0.286 0.898   7.48 7.67 -0.19 0.976          
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.