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Compare vibrational frequencies for two calculations for H2OCH3OH (water methanol dimer)


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   3739 3656 82.9 1.023   1.079 1.076 0.003 1.003   123.40 88.62 34.78 1.392          
2 A A   3697 3562 134.8 1.038   1.067 1.066 0.001 1.001   60.90 39.32 21.58 1.549          
3 A A   3619 3480 138.4 1.040   1.050 1.052 -0.002 0.998   199.87 221.28 -21.41 0.903          
4 A A   2986 3051 -65.4 0.979   1.102 1.104 -0.003 0.998   36.36 20.80 15.56 1.748          
5 A A   2931 3006 -75.5 0.975   1.107 1.108 -0.001 0.999   74.55 34.45 40.09 2.164          
6 A A   2880 2926 -46.5 0.984   1.035 1.033 0.002 1.002   55.24 37.01 18.23 1.493          
7 A A   1665 1667 -2.3 0.999   1.078 1.077 0.001 1.001   96.43 71.08 25.35 1.357          
8 A A   1492 1483 9.4 1.006   1.048 1.047 0.001 1.001   2.93 4.19 -1.26 0.699          
9 A A   1482 1476 6.2 1.004   1.049 1.051 -0.002 0.998   2.12 3.82 -1.70 0.555          
10 A A   1470 1446 23.8 1.016   1.151 1.147 0.005 1.004   11.21 4.09 7.12 2.741          
11 A A   1352 1331 20.7 1.016   1.299 1.272 0.027 1.021   46.66 31.94 14.72 1.461          
12 A A   1160 1137 22.8 1.020   1.265 1.255 0.010 1.008   3.09 0.29 2.80 10.655          
13 A A   1052 1041 11.0 1.011   4.173 1.197 2.976 3.485   157.81 11.79 146.02 13.382          
14 A A   1049 1007 41.7 1.041   1.194 4.429 -3.235 0.270   8.46 118.93 -110.47 0.071          
15 A A   537 621 -84.3 0.864   1.046 1.036 0.010 1.010   179.51 170.18 9.34 1.055          
16 A A   357 468 -111.3 0.762   1.109 1.081 0.028 1.026   96.53 23.75 72.78 4.065          
17 A A   255 276 -21.1 0.924   1.033 1.127 -0.094 0.916   154.73 234.79 -80.06 0.659          
18 A A   158 191 -33.1 0.826   5.365 4.232 1.133 1.268   2.63 4.97 -2.34 0.529          
19 A A   105 124 -19.4 0.844   1.099 1.358 -0.258 0.810   141.48 131.91 9.57 1.073          
20 A A   41 91 -49.5 0.454   1.459 2.022 -0.564 0.721   30.40 17.27 13.13 1.761          
21 A A   28 69 -40.5 0.411   1.867 1.086 0.780 1.718   2.24 40.27 -38.03 0.056          
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.