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Compare vibrational frequencies for two calculations for C4H8O (Cyclobutanol)


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'   3682 3539 143.1 1.040   1.067 1.066 0.001 1.001   29.37 16.42 12.95 1.788          
2 A A'   2961 3021 -59.8 0.980   1.105 1.109 -0.004 0.997   117.64 42.91 74.73 2.742          
3 A' A'   2948 3005 -56.4 0.981   1.099 1.106 -0.007 0.993   11.99 16.83 -4.84 0.713          
4 A A'   2930 2969 -39.0 0.987   1.091 1.087 0.004 1.003   10.77 15.75 -4.97 0.684          
5 A' A'   2908 2957 -49.0 0.983   1.066 1.061 0.005 1.005   33.52 23.71 9.81 1.414          
6 A A'   2888 2935 -46.3 0.984   1.068 1.064 0.004 1.004   33.52 14.06 19.46 2.385          
7 A' A'   1498 1485 12.9 1.009   1.168 1.151 0.017 1.015   8.86 5.37 3.49 1.650          
8 A A'   1468 1463 4.8 1.003   1.092 1.084 0.008 1.007   3.60 6.55 -2.95 0.549          
9 A' A'   1422 1387 34.5 1.025   1.311 1.252 0.059 1.047   94.64 67.25 27.39 1.407          
10 A A'   1310 1294 16.4 1.013   1.545 1.533 0.012 1.008   1.39 1.82 -0.42 0.767          
11 A' A'   1265 1230 35.0 1.028   1.479 1.595 -0.115 0.928   14.39 24.99 -10.60 0.576          
12 A A'   1195 1181 13.7 1.012   1.432 1.429 0.003 1.002   0.30 0.04 0.26 7.190          
13 A' A'   1134 1115 19.0 1.017   3.046 3.507 -0.461 0.869   154.27 85.69 68.58 1.800          
14 A A'   1066 1051 14.5 1.014   1.463 1.425 0.038 1.027   31.01 69.70 -38.68 0.445          
15 A' A'   945 960 -14.2 0.985   3.398 3.274 0.123 1.038   8.35 15.89 -7.54 0.525          
16 A A'   883 889 -6.6 0.993   1.986 1.895 0.091 1.048   1.76 2.49 -0.73 0.708          
17 A' A'   737 740 -3.3 0.995   1.486 1.482 0.004 1.003   4.91 4.00 0.91 1.226          
18 A A'   596 585 11.3 1.019   2.434 2.584 -0.151 0.942   3.29 2.76 0.54 1.195          
19 A' A'   442 449 -6.5 0.985   2.023 1.963 0.060 1.030   5.85 4.69 1.15 1.246          
20 A A'   171 200 -29.2 0.854   1.992 2.068 -0.076 0.963   1.99 2.27 -0.28 0.877          
21 A" A"   2942 3005 -62.7 0.979   1.103 1.106 -0.003 0.997   49.45 28.48 20.97 1.736          
22 A A"   2883 2931 -48.2 0.984   1.066 1.062 0.004 1.004   47.89 27.76 20.13 1.725          
23 A" A"   1460 1449 11.4 1.008   1.108 1.101 0.007 1.006   0.66 1.55 -0.89 0.424          
24 A A"   1298 1264 33.9 1.027   1.459 1.433 0.027 1.019   2.99 0.51 2.49 5.899          
25 A" A"   1251 1217 34.0 1.028   1.292 1.212 0.080 1.066   0.50 0.83 -0.32 0.607          
26 A A"   1238 1206 31.9 1.026   1.266 1.307 -0.041 0.969   0.28 0.08 0.21 3.648          
27 A" A"   1179 1149 30.6 1.027   1.310 1.401 -0.091 0.935   0.04 0.01 0.03 3.748          
28 A A"   1027 1017 10.3 1.010   1.922 2.094 -0.172 0.918   12.52 10.60 1.92 1.181          
29 A" A"   922 915 7.0 1.008   1.262 1.255 0.007 1.005   6.70 5.69 1.01 1.178          
30 A A"   891 902 -10.4 0.989   2.411 2.178 0.233 1.107   0.30 0.09 0.21 3.179          
31 A" A"   768 771 -2.8 0.996   1.190 1.186 0.005 1.004   0.29 1.02 -0.73 0.287          
32 A A"   379 379 -0.1 1.000   3.450 2.739 0.710 1.259   38.57 56.58 -18.01 0.682          
33 A" A"   290 303 -13.1 0.957   1.085 1.188 -0.103 0.913   102.03 70.64 31.38 1.444          
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.