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Compare vibrational frequencies for two calculations for C5H10O (2-Pentanone)


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'   2984 3048 -64.2 0.979   1.103 1.104 -0.002 0.999   15.90 6.60 9.30 2.409          
2 A' A'   2934 3011 -76.8 0.974   1.100 1.103 -0.002 0.998   58.73 27.93 30.80 2.103          
3 A' A'   2901 2947 -46.4 0.984   1.063 1.062 0.002 1.002   16.51 14.52 1.98 1.136          
4 A' A'   2883 2929 -46.1 0.984   1.040 1.037 0.003 1.003   13.23 3.80 9.43 3.481          
5 A' A'   2872 2924 -51.9 0.982   1.038 1.036 0.002 1.002   39.45 22.13 17.33 1.783          
6 A' A'   2860 2900 -40.0 0.986   1.060 1.061 -0.001 0.999   12.15 10.21 1.95 1.191          
7 A' A'   1810 1681 128.7 1.077   11.136 9.317 1.819 1.195   197.99 74.52 123.47 2.657          
8 A' A'   1485 1480 4.2 1.003   1.086 1.074 0.012 1.011   3.73 5.22 -1.49 0.715          
9 A' A'   1469 1464 4.3 1.003   1.057 1.062 -0.005 0.995   1.87 2.71 -0.84 0.690          
10 A' A'   1450 1445 5.1 1.004   1.070 1.069 0.001 1.001   15.94 17.92 -1.97 0.890          
11 A' A'   1443 1434 9.4 1.007   1.076 1.083 -0.007 0.993   0.89 3.47 -2.57 0.258          
12 A' A'   1412 1390 22.5 1.016   1.498 1.281 0.217 1.169   18.16 3.98 14.19 4.569          
13 A' A'   1404 1371 32.6 1.024   1.470 1.834 -0.363 0.802   27.80 46.69 -18.89 0.595          
14 A' A'   1389 1358 31.0 1.023   1.300 1.318 -0.018 0.986   8.37 17.43 -9.06 0.480          
15 A' A'   1311 1285 26.3 1.020   1.497 1.616 -0.119 0.927   8.80 19.40 -10.60 0.454          
16 A' A'   1166 1156 9.4 1.008   2.102 2.018 0.083 1.041   71.01 53.66 17.35 1.323          
17 A' A'   1102 1101 1.6 1.001   2.047 2.161 -0.115 0.947   0.56 0.24 0.33 2.394          
18 A' A'   1008 1037 -29.1 0.972   2.469 2.414 0.055 1.023   0.40 0.10 0.30 4.023          
19 A' A'   949 940 9.4 1.010   1.561 1.491 0.070 1.047   5.12 1.89 3.23 2.710          
20 A' A'   874 887 -13.9 0.984   2.306 2.245 0.061 1.027   5.40 8.08 -2.67 0.669          
21 A' A'   805 804 0.8 1.001   3.031 2.924 0.107 1.037   0.11 0.59 -0.48 0.190          
22 A' A'   575 570 5.7 1.010   4.160 4.216 -0.056 0.987   20.96 12.46 8.50 1.682          
23 A' A'   379 380 -0.9 0.998   2.630 2.594 0.036 1.014   1.28 1.03 0.26 1.251          
24 A' A'   327 330 -2.6 0.992   3.797 3.769 0.028 1.007   3.76 2.99 0.76 1.255          
25 A' A'   169 171 -1.4 0.992   3.233 3.231 0.002 1.001   5.16 4.49 0.68 1.151          
26 A" A"   2942 3009 -67.4 0.978   1.105 1.104 0.001 1.001   88.25 49.40 38.86 1.787          
27 A" A"   2933 3006 -73.4 0.976   1.101 1.101 0.000 1.000   12.66 4.09 8.57 3.095          
28 A" A"   2914 2989 -75.1 0.975   1.103 1.104 -0.001 0.999   10.80 0.52 10.28 20.676          
29 A" A"   2883 2941 -57.5 0.980   1.101 1.100 0.000 1.000   11.41 7.30 4.11 1.562          
30 A" A"   1478 1476 1.5 1.001   1.042 1.043 -0.001 0.999   4.89 6.77 -1.87 0.723          
31 A" A"   1458 1450 7.5 1.005   1.048 1.050 -0.002 0.998   9.97 11.98 -2.01 0.832          
32 A" A"   1303 1285 17.9 1.014   1.086 1.089 -0.003 0.997   0.15 0.16 -0.02 0.889          
33 A" A"   1237 1222 14.9 1.012   1.328 1.362 -0.034 0.975   0.02 0.00 0.02 8.810          
34 A" A"   1132 1112 20.3 1.018   1.893 1.794 0.099 1.055   0.93 0.77 0.16 1.215          
35 A" A"   966 952 14.0 1.015   1.230 1.225 0.005 1.004   1.11 0.91 0.20 1.216          
36 A" A"   822 819 2.8 1.003   1.239 1.235 0.003 1.003   0.02 0.40 -0.37 0.062          
37 A" A"   707 707 -0.1 1.000   1.154 1.149 0.005 1.004   2.95 3.84 -0.88 0.770          
38 A" A"   466 452 14.2 1.031   1.972 2.030 -0.058 0.971   1.57 0.04 1.53 37.087          
39 A" A"   235 244 -8.1 0.967   1.081 1.080 0.001 1.001   0.02 0.03 -0.01 0.561          
40 A" A"   99 103 -4.0 0.961   1.331 1.253 0.079 1.063   0.00 0.00 -0.00 0.714          
41 A" A"   95 92 2.3 1.025   2.239 2.442 -0.203 0.917   1.20 0.68 0.52 1.771          
42 A" A"   25 31 -5.9 0.812   1.441 1.460 -0.019 0.987   0.30 0.32 -0.01 0.953          
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.