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Compare vibrational frequencies for two calculations for C5H10O (Oxetane, 3,3-dimethyl-)


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'   2936 3009 -72.9 0.976   1.106 1.103 0.003 1.002   108.66 18.88 89.78 5.755          
2 A' A'   2934 3004 -69.5 0.977   1.104 1.103 0.000 1.000   66.94 24.30 42.63 2.754          
3 A' A'   2925 2967 -41.5 0.986   1.109 1.109 -0.000 1.000   28.55 55.12 -26.57 0.518          
4 A' A'   2894 2918 -24.0 0.992   1.060 1.036 0.024 1.023   9.14 15.93 -6.79 0.574          
5 A' A'   2873 2914 -41.6 0.986   1.038 1.035 0.003 1.003   34.38 19.64 14.75 1.751          
6 A' A'   2868 2899 -31.2 0.989   1.036 1.061 -0.025 0.976   26.56 31.70 -5.14 0.838          
7 A' A'   1524 1502 22.8 1.015   1.123 1.117 0.006 1.005   0.93 1.29 -0.36 0.723          
8 A' A'   1481 1476 4.6 1.003   1.067 1.062 0.005 1.005   3.68 4.47 -0.78 0.825          
9 A' A'   1468 1463 5.0 1.003   1.053 1.054 -0.001 0.999   2.72 3.78 -1.06 0.719          
10 A' A'   1415 1389 26.1 1.019   1.241 1.244 -0.003 0.998   3.01 3.37 -0.36 0.894          
11 A' A'   1401 1373 27.5 1.020   1.335 1.354 -0.019 0.986   3.87 10.04 -6.17 0.386          
12 A' A'   1386 1336 49.1 1.037   1.636 1.821 -0.185 0.898   5.33 0.27 5.06 19.781          
13 A' A'   1273 1269 4.3 1.003   2.303 2.531 -0.228 0.910   0.36 0.02 0.34 20.491          
14 A' A'   1248 1238 9.6 1.008   2.451 2.106 0.346 1.164   12.11 7.30 4.81 1.659          
15 A' A'   1156 1127 28.9 1.026   1.283 1.294 -0.011 0.992   2.58 1.43 1.16 1.810          
16 A' A'   1012 991 20.5 1.021   3.053 1.918 1.135 1.592   20.71 2.12 18.60 9.790          
17 A' A'   965 963 1.5 1.002   1.800 1.973 -0.173 0.912   10.09 3.27 6.82 3.084          
18 A' A'   946 932 14.2 1.015   1.308 1.432 -0.124 0.913   5.64 1.85 3.79 3.054          
19 A' A'   905 897 7.9 1.009   1.908 2.193 -0.285 0.870   3.12 17.44 -14.32 0.179          
20 A' A'   835 798 37.5 1.047   3.679 3.502 0.178 1.051   12.38 11.40 0.98 1.086          
21 A' A'   617 616 1.4 1.002   3.865 3.938 -0.073 0.981   0.34 0.88 -0.54 0.392          
22 A' A'   392 391 1.1 1.003   1.958 1.906 0.053 1.028   0.03 0.14 -0.11 0.229          
23 A' A'   328 331 -2.4 0.993   2.330 2.272 0.058 1.025   0.06 0.13 -0.08 0.423          
24 A' A'   46 131 -85.4 0.348   3.203 3.245 -0.042 0.987   7.14 6.88 0.25 1.037          
25 A" A"   2928 3000 -71.9 0.976   1.104 1.103 0.001 1.001   86.14 39.78 46.36 2.165          
26 A" A"   2927 2997 -70.1 0.977   1.108 1.103 0.005 1.005   4.02 0.69 3.33 5.839          
27 A" A"   2920 2966 -45.8 0.985   1.104 1.107 -0.003 0.997   1.22 17.60 -16.38 0.069          
28 A" A"   2882 2892 -10.4 0.996   1.055 1.058 -0.002 0.998   133.95 80.75 53.20 1.659          
29 A" A"   1504 1486 18.0 1.012   1.088 1.070 0.018 1.016   7.50 9.59 -2.09 0.782          
30 A" A"   1483 1471 11.7 1.008   1.051 1.065 -0.014 0.987   3.38 1.69 1.69 1.998          
31 A" A"   1467 1461 5.8 1.004   1.047 1.049 -0.002 0.998   0.02 0.22 -0.20 0.082          
32 A" A"   1301 1252 48.0 1.038   1.309 1.332 -0.023 0.982   1.61 2.95 -1.34 0.544          
33 A" A"   1209 1203 6.0 1.005   2.478 2.408 0.070 1.029   0.09 0.05 0.04 1.823          
34 A" A"   1144 1106 37.2 1.034   1.058 1.075 -0.018 0.984   0.14 0.22 -0.07 0.656          
35 A" A"   1052 1030 22.0 1.021   10.074 1.377 8.697 7.316   111.33 0.00 111.33 46389.330          
36 A" A"   1046 981 64.2 1.065   1.397 8.772 -7.375 0.159   1.74 68.97 -67.23 0.025          
37 A" A"   922 917 4.4 1.005   1.234 1.272 -0.039 0.970   0.00 0.28 -0.28 0.001          
38 A" A"   865 864 0.3 1.000   1.999 1.955 0.043 1.022   1.61 3.75 -2.14 0.429          
39 A" A"   377 373 4.3 1.012   2.100 2.052 0.048 1.023   1.27 0.54 0.73 2.343          
40 A" A"   303 297 6.0 1.020   1.799 1.749 0.049 1.028   0.11 0.53 -0.42 0.207          
41 A" A"   254 277 -22.5 0.919   1.071 1.086 -0.015 0.986   0.15 0.01 0.14 15.108          
42 A" A"   213 219 -5.9 0.973   1.096 1.109 -0.013 0.988   0.02 0.03 -0.01 0.606          
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.