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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 C4H8O2 (1,3-Dioxolane, 2-methyl-)

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   2974 3047 -73.0 0.976   1.099 1.105 -0.005 0.995   55.14 12.32 42.82 4.477
2 A A   2968 3037 -68.7 0.977   1.105 1.104 0.001 1.001   35.41 10.21 25.20 3.468
3 A A   2959 3020 -60.9 0.980   1.104 1.101 0.003 1.003   28.57 23.83 4.75 1.199
4 A A   2945 2989 -44.0 0.985   1.106 1.108 -0.002 0.998   58.97 33.02 25.95 1.786
5 A A   2905 2945 -40.3 0.986   1.061 1.035 0.026 1.026   56.97 5.87 51.10 9.708
6 A A   2896 2930 -33.9 0.988   1.037 1.060 -0.023 0.978   19.46 47.79 -28.33 0.407
7 A A   2879 2905 -26.3 0.991   1.072 1.069 0.003 1.003   75.99 44.02 31.97 1.726
8 A A   2855 2855 -0.7 1.000   1.084 1.086 -0.002 0.999   86.73 83.21 3.52 1.042
9 A A   1519 1498 21.3 1.014   1.118 1.106 0.012 1.011   0.40 0.31 0.09 1.278
10 A A   1502 1479 23.3 1.016   1.107 1.105 0.002 1.002   1.52 2.82 -1.30 0.539
11 A A   1467 1461 6.1 1.004   1.087 1.051 0.036 1.034   10.96 4.21 6.75 2.603
12 A A   1466 1458 7.6 1.005   1.066 1.051 0.015 1.014   4.87 2.04 2.83 2.389
13 A A   1441 1406 35.1 1.025   1.488 1.597 -0.109 0.932   86.59 74.42 12.17 1.164
14 A A   1394 1363 30.5 1.022   1.364 1.240 0.124 1.100   23.01 2.72 20.29 8.467
15 A A   1389 1346 42.3 1.031   1.241 1.321 -0.080 0.940   5.09 9.89 -4.80 0.514
16 A A   1379 1338 41.3 1.031   1.372 1.321 0.050 1.038   11.22 8.15 3.07 1.377
17 A A   1332 1289 43.4 1.034   1.173 1.183 -0.009 0.992   1.40 1.54 -0.14 0.907
18 A A   1241 1210 30.7 1.025   1.241 1.264 -0.023 0.981   30.38 18.69 11.69 1.626
19 A A   1216 1184 32.1 1.027   1.160 1.217 -0.057 0.953   3.81 3.11 0.70 1.225
20 A A   1178 1149 29.5 1.026   3.052 2.273 0.779 1.343   235.30 65.43 169.88 3.596
21 A A   1155 1122 32.9 1.029   2.082 2.158 -0.076 0.965   44.21 56.91 -12.70 0.777
22 A A   1128 1105 23.0 1.021   2.407 2.144 0.264 1.123   55.99 55.38 0.61 1.011
23 A A   1114 1083 30.7 1.028   1.896 1.881 0.016 1.008   31.57 49.90 -18.33 0.633
24 A A   1076 1031 44.7 1.043   2.891 3.637 -0.747 0.795   6.87 19.75 -12.89 0.348
25 A A   1041 1009 32.0 1.032   3.410 3.390 0.020 1.006   39.90 40.59 -0.69 0.983
26 A A   929 930 -1.5 0.998   2.403 2.331 0.072 1.031   14.55 15.23 -0.68 0.955
27 A A   896 876 19.7 1.023   2.015 1.766 0.249 1.141   49.85 2.03 47.82 24.571
28 A A   875 858 17.0 1.020   1.642 2.187 -0.545 0.751   8.82 47.37 -38.55 0.186
29 A A   833 813 20.1 1.025   2.775 2.763 0.012 1.004   5.67 10.90 -5.23 0.520
30 A A   693 668 25.1 1.038   4.881 5.591 -0.711 0.873   2.87 1.68 1.20 1.713
31 A A   661 625 35.7 1.057   2.451 2.386 0.065 1.027   5.03 3.54 1.49 1.421
32 A A   482 482 0.7 1.001   2.810 2.789 0.021 1.008   7.50 6.74 0.77 1.114
33 A A   324 323 0.9 1.003   2.793 2.776 0.017 1.006   5.43 5.79 -0.36 0.937
34 A A   229 245 -15.3 0.938   1.115 1.425 -0.310 0.782   0.16 0.91 -0.75 0.178
35 A A   193 226 -33.5 0.852   1.958 1.386 0.573 1.413   3.77 2.16 1.61 1.743
36 A A   57 53 4.2 1.080   2.796 2.937 -0.141 0.952   6.98 6.65 0.33 1.050
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.