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Compare vibrational frequencies for two calculations for C4H6O (Furan, 2,3-dihydro-)


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   3100 3127 -27.1 0.991   1.109 1.107 0.003 1.002   14.85 5.71 9.13 2.599          
2 A A   3074 3103 -28.6 0.991   1.089 1.089 -0.000 1.000   1.69 2.08 -0.39 0.811          
3 A A   2965 3019 -54.3 0.982   1.109 1.105 0.004 1.004   60.43 28.02 32.41 2.156          
4 A A   2921 2980 -58.7 0.980   1.067 1.100 -0.033 0.970   74.03 19.17 54.86 3.862          
5 A A   2905 2931 -26.3 0.991   1.099 1.067 0.032 1.030   19.94 40.94 -21.01 0.487          
6 A A   2880 2920 -39.4 0.987   1.063 1.065 -0.002 0.998   55.78 31.01 24.77 1.799          
7 A A   1671 1599 72.0 1.045   5.527 5.422 0.105 1.019   76.72 40.63 36.09 1.888          
8 A A   1510 1485 24.8 1.017   1.103 1.105 -0.002 0.998   0.43 0.28 0.15 1.563          
9 A A   1483 1465 17.4 1.012   1.102 1.102 0.001 1.001   0.19 0.34 -0.15 0.553          
10 A A   1402 1358 43.9 1.032   1.530 1.530 -0.001 1.000   6.17 2.42 3.75 2.546          
11 A A   1315 1290 25.0 1.019   1.519 1.448 0.072 1.050   5.38 4.48 0.90 1.200          
12 A A   1299 1263 35.1 1.028   1.333 1.321 0.013 1.010   7.79 6.20 1.59 1.257          
13 A A   1236 1201 35.3 1.029   1.092 1.235 -0.143 0.884   2.30 14.36 -12.06 0.160          
14 A A   1197 1172 25.1 1.021   1.232 1.267 -0.035 0.972   9.48 12.50 -3.02 0.759          
15 A A   1157 1123 34.3 1.031   1.831 1.432 0.399 1.279   100.52 47.84 52.68 2.101          
16 A A   1083 1058 24.9 1.024   2.127 2.176 -0.049 0.977   64.55 27.40 37.15 2.356          
17 A A   1066 1041 25.1 1.024   1.562 1.837 -0.275 0.850   3.91 28.72 -24.81 0.136          
18 A A   988 981 7.0 1.007   2.977 2.372 0.605 1.255   23.58 4.60 18.98 5.122          
19 A A   954 917 36.8 1.040   1.348 2.773 -1.425 0.486   0.75 11.81 -11.06 0.063          
20 A A   924 913 11.4 1.012   2.573 2.320 0.253 1.109   40.20 33.49 6.71 1.200          
21 A A   897 841 55.9 1.066   2.753 1.331 1.422 2.069   19.30 5.34 13.96 3.611          
22 A A   823 825 -2.5 0.997   1.583 1.733 -0.150 0.914   3.48 7.43 -3.96 0.468          
23 A A   813 794 18.4 1.023   3.200 5.099 -1.899 0.628   6.30 6.69 -0.39 0.942          
24 A A   738 684 54.3 1.079   1.195 1.212 -0.017 0.986   36.45 34.15 2.30 1.067          
25 A A   685 632 53.2 1.084   4.468 2.951 1.517 1.514   2.61 1.58 1.03 1.656          
26 A A   441 426 15.6 1.037   2.418 2.611 -0.193 0.926   25.50 24.03 1.47 1.061          
27 A A   59 154 -95.0 0.384   1.994 1.981 0.014 1.007   2.74 2.10 0.65 1.308          
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.