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Compare vibrational frequencies for two calculations for CH2ClCH2OH2+ (2-chloroethanol, protonated)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 0.323 3.617 -0.263 -0.391 -0.119
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A' A'   3496 3371 124.8 1.037   1.043 1.043 0.000 1.000   314.01 244.82 1.283
2 A' A'   3003 3018 -14.8 0.995   1.059 1.059 0.000 1.000   0.91 1.59 0.570
3 A' A'   2949 2970 -21.5 0.993   1.058 1.058 0.000 1.000   9.40 5.07 1.853
4 A' A'   1654 1624 30.3 1.019   1.091 1.081 0.011 1.010   156.18 126.24 1.237
5 A' A'   1478 1467 11.7 1.008   1.115 1.106 0.008 1.008   2.13 3.74 0.570
6 A' A'   1463 1456 6.8 1.005   1.102 1.103 -0.001 0.999   11.91 13.99 0.851
7 A' A'   1367 1349 17.9 1.013   1.232 1.237 -0.005 0.996   4.62 6.66 0.694
8 A' A'   1283 1269 14.1 1.011   1.179 1.182 -0.004 0.997   14.33 8.14 1.760
9 A' A'   1026 1052 -25.7 0.976   3.632 3.646 -0.014 0.996   15.30 26.34 0.581
10 A' A'   788 801 -12.6 0.984   5.368 5.045 1.064   7.01 6.69 1.048
11 A' A'   669 744 -75.1 0.899   7.309 3.692 1.980   190.17 40.18 4.733
12 A' A'   554 680 -125.9 0.815   1.298 1.561 0.832   395.76 452.59 0.874
13 A' A'   346 354 -7.8 0.978   4.579 4.970 0.921   19.77 20.69 0.956
14 A' A'   219 214 4.7 1.022   4.158 4.277 0.972   0.53 0.43 1.232
15 A" A"   3582 3466 116.4 1.034   1.092 1.089 0.003 1.003   394.87 312.39 1.264
16 A" A"   3082 3102 -20.7 0.993   1.120 1.118 0.001 1.001   2.56 4.72 0.543
17 A" A"   3007 3037 -29.6 0.990   1.114 1.113 0.001 1.001   0.59 0.02 26.161
18 A" A"   1281 1273 8.0 1.006   1.074 1.075 -0.001 0.999   7.83 5.48 1.430
19 A" A"   1249 1245 4.3 1.003   1.276 1.294 -0.018 0.986   0.57 0.05 10.587
20 A" A"   1057 1062 -5.3 0.995   1.277 1.256 0.022 1.017   6.36 6.16 1.033
21 A" A"   870 891 -21.7 0.976   1.093 1.087 0.006 1.005   4.51 0.84 5.398
22 A" A"   757 763 -5.8 0.992   1.077 1.078 -0.001 0.999   5.19 5.21 0.995
23 A" A"   195 215 -20.1 0.906   1.079 1.092 -0.013 0.988   48.77 66.69 0.731
24 A" A"   114 126 -11.7 0.907   2.780 2.781 -0.001 1.000   0.75 1.13 0.661
scaled by     0.8985 0.943

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.