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Compare vibrational frequencies for two calculations for C4H9N (Cyclobutylamine)


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'   3339 3295 43.6 1.013   1.051 1.050 0.001 1.001   0.62 0.52 0.10 1.200          
2 A' A'   2966 3033 -67.6 0.978   1.107 1.107 -0.000 1.000   79.27 29.78 49.49 2.662          
3 A' A'   2936 2999 -63.0 0.979   1.109 1.109 -0.000 1.000   26.07 25.49 0.58 1.023          
4 A' A'   2917 2963 -46.5 0.984   1.064 1.063 0.002 1.002   43.82 32.42 11.39 1.351          
5 A' A'   2899 2943 -43.5 0.985   1.062 1.060 0.002 1.002   44.02 13.12 30.90 3.355          
6 A' A'   2840 2871 -31.3 0.989   1.086 1.086 -0.000 1.000   100.61 83.85 16.76 1.200          
7 A' A'   1647 1618 29.3 1.018   1.097 1.092 0.005 1.005   31.21 25.99 5.22 1.201          
8 A' A'   1490 1477 13.2 1.009   1.147 1.141 0.006 1.005   2.83 4.05 -1.22 0.698          
9 A' A'   1459 1451 7.4 1.005   1.092 1.086 0.007 1.006   1.63 2.64 -1.01 0.617          
10 A' A'   1377 1351 25.8 1.019   1.477 1.494 -0.017 0.988   30.27 21.80 8.47 1.388          
11 A' A'   1295 1257 38.4 1.031   1.558 1.626 -0.068 0.958   1.52 6.41 -4.89 0.237          
12 A' A'   1220 1204 16.4 1.014   1.282 1.298 -0.016 0.988   2.98 1.09 1.88 2.721          
13 A' A'   1146 1131 15.6 1.014   2.256 2.227 0.029 1.013   15.28 8.36 6.92 1.829          
14 A' A'   1051 1062 -11.2 0.989   2.271 2.193 0.078 1.036   8.72 8.76 -0.04 0.996          
15 A' A'   929 948 -18.4 0.981   2.316 2.157 0.159 1.073   15.18 13.83 1.35 1.097          
16 A' A'   876 880 -3.6 0.996   1.669 1.842 -0.173 0.906   112.04 43.15 68.89 2.596          
17 A' A'   863 861 1.9 1.002   2.078 2.049 0.029 1.014   11.85 44.97 -33.12 0.264          
18 A' A'   799 815 -15.5 0.981   1.852 1.658 0.194 1.117   24.12 43.82 -19.69 0.551          
19 A' A'   658 648 10.0 1.015   1.509 1.597 -0.088 0.945   0.84 1.40 -0.57 0.597          
20 A' A'   389 394 -4.7 0.988   2.289 2.242 0.046 1.021   5.17 4.89 0.28 1.057          
21 A' A'   149 194 -45.4 0.766   1.989 2.054 -0.065 0.969   1.57 2.09 -0.53 0.748          
22 A" A"   3413 3391 22.0 1.006   1.094 1.092 0.001 1.001   0.14 0.19 -0.05 0.721          
23 A" A"   2940 3001 -60.6 0.980   1.109 1.109 -0.001 0.999   18.09 10.32 7.76 1.752          
24 A" A"   2896 2939 -43.3 0.985   1.060 1.058 0.002 1.002   86.56 54.47 32.08 1.589          
25 A" A"   1456 1444 12.5 1.009   1.104 1.096 0.008 1.008   0.38 1.57 -1.19 0.243          
26 A" A"   1337 1310 27.5 1.021   1.716 1.733 -0.018 0.990   1.41 0.06 1.34 22.305          
27 A" A"   1267 1240 27.2 1.022   1.357 1.273 0.084 1.066   0.27 1.00 -0.72 0.274          
28 A" A"   1256 1220 36.0 1.029   1.331 1.357 -0.026 0.981   0.42 0.12 0.30 3.518          
29 A" A"   1205 1187 18.2 1.015   1.262 1.303 -0.042 0.968   0.24 0.60 -0.36 0.393          
30 A" A"   1155 1127 27.5 1.024   1.109 1.138 -0.030 0.974   0.51 0.82 -0.31 0.619          
31 A" A"   1013 1001 11.6 1.012   1.078 1.076 0.002 1.001   0.29 0.16 0.13 1.806          
32 A" A"   910 922 -11.5 0.988   2.355 2.307 0.048 1.021   0.36 0.58 -0.22 0.617          
33 A" A"   895 901 -5.8 0.994   1.815 1.807 0.008 1.005   2.77 2.24 0.54 1.240          
34 A" A"   750 757 -7.5 0.990   1.333 1.334 -0.001 0.999   0.48 1.00 -0.52 0.482          
35 A" A"   378 375 3.5 1.009   2.025 1.980 0.046 1.023   12.04 12.66 -0.62 0.951          
36 A" A"   282 282 0.1 1.000   1.108 1.123 -0.015 0.986   37.70 35.04 2.67 1.076          
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.