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Compare vibrational frequencies for two calculations for C5H6O (2H-Pyran)


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   3072 3093 -20.5 0.993   1.103 1.100 0.003 1.003   23.38 8.87 14.51 2.635   163.60      
2 A A   3051 3073 -22.3 0.993   1.090 1.099 -0.009 0.992   9.24 14.12 -4.88 0.654   60.63      
3 A A   3040 3069 -28.7 0.991   1.099 1.089 0.010 1.009   25.07 3.45 21.62 7.263   118.69      
4 A A   3020 3050 -29.8 0.990   1.087 1.087 -0.001 0.999   7.17 6.40 0.77 1.120   71.51      
5 A A   2956 3012 -56.4 0.981   1.092 1.095 -0.003 0.998   43.12 19.50 23.63 2.212   106.72      
6 A A   2843 2864 -21.2 0.993   1.074 1.071 0.003 1.003   97.70 65.15 32.56 1.500   130.36      
7 A A   1688 1610 78.3 1.049   5.489 5.254 0.235 1.045   37.90 28.36 9.54 1.336   9.05      
8 A A   1633 1556 77.4 1.050   6.120 6.104 0.017 1.003   60.65 29.49 31.16 2.057   87.62      
9 A A   1493 1462 30.9 1.021   1.105 1.118 -0.013 0.989   0.34 1.22 -0.87 0.284   17.64      
10 A A   1423 1397 26.6 1.019   1.675 1.816 -0.141 0.923   12.16 6.89 5.26 1.764   6.75      
11 A A   1402 1360 41.7 1.031   1.580 1.536 0.044 1.028   4.09 8.75 -4.66 0.467   5.06      
12 A A   1342 1312 29.6 1.023   1.220 1.219 0.002 1.001   1.12 0.26 0.86 4.284   1.24      
13 A A   1258 1239 18.8 1.015   1.124 1.129 -0.006 0.995   8.65 5.03 3.62 1.718   8.70      
14 A A   1236 1211 25.8 1.021   1.703 1.516 0.187 1.124   78.15 53.81 24.34 1.452   7.30      
15 A A   1161 1144 17.1 1.015   1.137 1.149 -0.012 0.989   1.48 0.63 0.86 2.366   20.43      
16 A A   1096 1067 29.8 1.028   1.775 1.832 -0.057 0.969   63.14 46.85 16.29 1.348   6.07      
17 A A   1058 1049 8.4 1.008   2.112 2.159 -0.047 0.978   9.96 4.50 5.45 2.210   1.88      
18 A A   994 966 27.6 1.029   1.338 2.612 -1.275 0.512   1.60 4.43 -2.83 0.361   3.41      
19 A A   965 951 14.0 1.015   1.350 2.432 -1.082 0.555   0.26 19.68 -19.42 0.013   2.34      
20 A A   962 917 45.2 1.049   2.643 4.536 -1.893 0.583   37.95 17.13 20.82 2.216   2.89      
21 A A   939 879 60.1 1.068   2.528 1.240 1.288 2.038   3.24 0.48 2.77 6.819   5.06      
22 A A   919 845 73.6 1.087   3.433 1.389 2.044 2.472   11.56 2.32 9.25 4.994   7.76      
23 A A   851 827 23.8 1.029   3.576 2.836 0.740 1.261   9.36 8.58 0.78 1.091   8.98      
24 A A   782 726 55.6 1.077   1.368 1.296 0.072 1.056   15.99 23.81 -7.81 0.672   7.81      
25 A A   723 685 37.8 1.055   1.409 1.624 -0.216 0.867   43.66 32.42 11.24 1.347   5.33      
26 A A   598 574 24.6 1.043   5.184 4.204 0.981 1.233   0.05 0.56 -0.51 0.090   5.24      
27 A A   545 537 8.2 1.015   2.903 4.205 -1.302 0.690   19.35 13.55 5.80 1.428   1.44      
28 A A   487 462 25.1 1.054   3.488 3.012 0.476 1.158   15.91 16.79 -0.89 0.947   2.13      
29 A A   321 311 10.3 1.033   2.769 2.968 -0.199 0.933   13.62 13.99 -0.37 0.974   4.85      
30 A A   152 210 -57.8 0.725   2.284 2.135 0.149 1.070   3.55 2.57 0.98 1.381   1.44      
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.