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Release 22May 2022
NIST Standard Reference Database 101
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III.G.7. (XIII.B.3.) (XIII.D.5.)

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
  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 69.19 1.283
2 A' A'   3003 3018 -14.8 0.995   1.059 1.059 0.000 1.000   0.91 1.59 -0.69 0.570
3 A' A'   2949 2970 -21.5 0.993   1.058 1.058 0.000 1.000   9.40 5.07 4.33 1.853
4 A' A'   1654 1624 30.3 1.019   1.091 1.081 0.011 1.010   156.18 126.24 29.94 1.237
5 A' A'   1478 1467 11.7 1.008   1.115 1.106 0.008 1.008   2.13 3.74 -1.61 0.570
6 A' A'   1463 1456 6.8 1.005   1.102 1.103 -0.001 0.999   11.91 13.99 -2.08 0.851
7 A' A'   1367 1349 17.9 1.013   1.232 1.237 -0.005 0.996   4.62 6.66 -2.04 0.694
8 A' A'   1283 1269 14.1 1.011   1.179 1.182 -0.004 0.997   14.33 8.14 6.19 1.760
9 A' A'   1026 1052 -25.7 0.976   3.632 3.646 -0.014 0.996   15.30 26.34 -11.04 0.581
10 A' A'   788 801 -12.6 0.984   5.368 5.045 0.323 1.064   7.01 6.69 0.32 1.048
11 A' A'   669 744 -75.1 0.899   7.309 3.692 3.617 1.980   190.17 40.18 149.99 4.733
12 A' A'   554 680 -125.9 0.815   1.298 1.561 -0.263 0.832   395.76 452.59 -56.83 0.874
13 A' A'   346 354 -7.8 0.978   4.579 4.970 -0.391 0.921   19.77 20.69 -0.92 0.956
14 A' A'   219 214 4.7 1.022   4.158 4.277 -0.119 0.972   0.53 0.43 0.10 1.232
15 A" A"   3582 3466 116.4 1.034   1.092 1.089 0.003 1.003   394.87 312.39 82.49 1.264
16 A" A"   3082 3102 -20.7 0.993   1.120 1.118 0.001 1.001   2.56 4.72 -2.16 0.543
17 A" A"   3007 3037 -29.6 0.990   1.114 1.113 0.001 1.001   0.59 0.02 0.56 26.161
18 A" A"   1281 1273 8.0 1.006   1.074 1.075 -0.001 0.999   7.83 5.48 2.35 1.430
19 A" A"   1249 1245 4.3 1.003   1.276 1.294 -0.018 0.986   0.57 0.05 0.52 10.587
20 A" A"   1057 1062 -5.3 0.995   1.277 1.256 0.022 1.017   6.36 6.16 0.20 1.033
21 A" A"   870 891 -21.7 0.976   1.093 1.087 0.006 1.005   4.51 0.84 3.67 5.398
22 A" A"   757 763 -5.8 0.992   1.077 1.078 -0.001 0.999   5.19 5.21 -0.03 0.995
23 A" A"   195 215 -20.1 0.906   1.079 1.092 -0.013 0.988   48.77 66.69 -17.92 0.731
24 A" A"   114 126 -11.7 0.907   2.780 2.781 -0.001 1.000   0.75 1.13 -0.38 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.