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Computational Chemistry Comparison and Benchmark DataBase
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 C3H6O2 (1,3-Dioxolane)

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   2966 3013 -47.1 0.984   1.095 1.100 -0.004 0.996   30.16 14.29 15.88 2.111
2 A A   2903 2914 -11.3 0.996   1.056 1.069 -0.013 0.988   90.30 0.98 89.31 91.793
3 A A   2885 2909 -23.3 0.992   1.073 1.054 0.019 1.018   57.38 109.62 -52.24 0.523
4 A A   1548 1523 25.1 1.016   1.106 1.102 0.004 1.004   10.73 6.33 4.40 1.695
5 A A   1510 1485 24.8 1.017   1.112 1.111 0.002 1.001   4.24 1.75 2.50 2.430
6 A A   1382 1339 42.6 1.032   1.397 1.346 0.051 1.038   16.27 9.69 6.58 1.679
7 A A   1237 1212 25.2 1.021   1.169 1.238 -0.069 0.944   9.02 6.78 2.25 1.331
8 A A   1215 1167 47.5 1.041   1.316 1.265 0.051 1.041   85.10 53.18 31.92 1.600
9 A A   1168 1120 47.6 1.042   2.611 1.780 0.831 1.467   207.82 22.76 185.06 9.132
10 A A   1139 1101 37.6 1.034   1.863 3.161 -1.298 0.589   31.94 138.49 -106.55 0.231
11 A A   962 936 26.3 1.028   4.418 2.482 1.936 1.780   2.18 0.51 1.67 4.258
12 A A   927 926 0.9 1.001   2.401 3.884 -1.483 0.618   8.28 8.02 0.26 1.032
13 A A   724 688 35.5 1.052   8.216 7.769 0.447 1.058   0.37 0.30 0.07 1.239
14 A A   235 279 -43.6 0.844   2.094 2.079 0.015 1.007   0.61 0.93 -0.33 0.649
15 B B   2972 3019 -46.8 0.984   1.104 1.104 -0.000 1.000   68.56 32.55 36.01 2.106
16 A B   2941 2963 -22.1 0.993   1.116 1.118 -0.001 0.999   87.59 63.10 24.49 1.388
17 B B   2890 2919 -29.2 0.990   1.065 1.063 0.001 1.001   89.14 60.55 28.59 1.472
18 A B   1501 1480 20.7 1.014   1.101 1.094 0.007 1.007   0.72 1.28 -0.56 0.559
19 B B   1435 1379 56.5 1.041   1.330 1.291 0.039 1.030   23.96 9.19 14.77 2.608
20 A B   1339 1293 46.2 1.036   1.234 1.230 0.004 1.003   0.46 0.04 0.42 10.972
21 B B   1217 1182 35.1 1.030   1.185 1.177 0.008 1.007   7.88 3.19 4.69 2.473
22 A B   1146 1116 30.2 1.027   1.596 1.504 0.092 1.061   33.90 18.20 15.69 1.862
23 B B   1104 1042 62.6 1.060   5.148 5.293 -0.145 0.973   56.88 34.75 22.13 1.637
24 A B   962 929 33.6 1.036   2.772 2.713 0.059 1.022   65.75 46.46 19.28 1.415
25 B B   889 879 10.2 1.012   1.872 2.170 -0.298 0.863   21.26 34.13 -12.87 0.623
26 A B   636 612 23.5 1.038   2.198 2.201 -0.004 0.998   5.92 5.40 0.52 1.097
27 B B   17 22 -5.4 0.755   2.401 2.403 -0.002 0.999   20.85 19.89 0.95 1.048
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.