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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 C4H6OS (4,5-dihydrothiophene-3-ol)

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   3694 3549 144.8 1.041   1.067 1.066 0.001 1.001   87.11 59.96 27.15 1.453
2 A A   3084 3110 -26.2 0.992   1.096 1.095 0.001 1.001   7.69 5.29 2.40 1.453
3 A A   2982 3027 -44.7 0.985   1.107 1.107 -0.001 1.000   15.60 6.91 8.69 2.257
4 A A   2928 2960 -31.4 0.989   1.064 1.073 -0.010 0.991   44.03 28.57 15.46 1.541
5 A A   2895 2948 -52.3 0.982   1.104 1.091 0.013 1.012   20.02 5.34 14.69 3.750
6 A A   2868 2901 -32.6 0.989   1.060 1.060 -0.000 1.000   50.10 29.02 21.08 1.726
7 A A   1708 1635 72.6 1.044   6.947 6.207 0.740 1.119   57.46 24.11 33.35 2.383
8 A A   1478 1457 20.3 1.014   1.114 1.113 0.001 1.001   3.16 2.06 1.10 1.532
9 A A   1458 1442 16.1 1.011   1.092 1.091 0.001 1.001   0.92 3.25 -2.33 0.283
10 A A   1368 1328 40.4 1.030   2.391 2.557 -0.166 0.935   119.86 106.90 12.96 1.121
11 A A   1304 1285 18.6 1.014   1.342 1.264 0.078 1.062   33.54 13.06 20.48 2.569
12 A A   1286 1251 34.8 1.028   1.351 1.406 -0.055 0.961   68.89 64.28 4.61 1.072
13 A A   1221 1201 20.0 1.017   1.562 1.761 -0.199 0.887   1.60 0.08 1.52 20.872
14 A A   1174 1154 19.6 1.017   1.295 1.304 -0.009 0.993   23.64 16.89 6.75 1.400
15 A A   1153 1126 27.1 1.024   1.526 1.358 0.168 1.123   102.50 61.87 40.63 1.657
16 A A   1130 1109 21.4 1.019   1.132 1.156 -0.024 0.979   12.67 29.33 -16.65 0.432
17 A A   999 991 8.0 1.008   1.579 1.607 -0.028 0.983   3.41 2.90 0.51 1.177
18 A A   956 972 -16.0 0.984   2.327 2.156 0.171 1.079   1.56 0.97 0.58 1.600
19 A A   891 892 -1.1 0.999   2.469 2.339 0.130 1.056   19.63 19.54 0.09 1.005
20 A A   828 805 23.1 1.029   1.387 2.905 -1.518 0.477   46.75 30.84 15.92 1.516
21 A A   807 793 14.5 1.018   2.618 2.459 0.159 1.065   31.50 0.07 31.43 422.296
22 A A   789 734 55.1 1.075   2.391 1.355 1.036 1.765   2.28 36.13 -33.85 0.063
23 A A   680 677 3.5 1.005   3.629 3.489 0.141 1.040   4.23 2.34 1.89 1.806
24 A A   530 521 9.4 1.018   5.617 5.756 -0.139 0.976   3.70 3.24 0.45 1.140
25 A A   493 482 11.7 1.024   7.051 6.192 0.859 1.139   1.58 1.76 -0.18 0.899
26 A A   449 419 30.5 1.073   2.221 2.271 -0.049 0.978   4.62 10.66 -6.04 0.433
27 A A   369 357 11.3 1.032   4.554 4.467 0.087 1.019   5.95 6.23 -0.28 0.955
28 A A   242 252 -10.1 0.960   5.022 1.333 3.688 3.767   2.06 81.34 -79.28 0.025
29 A A   194 229 -35.2 0.846   1.140 2.931 -1.791 0.389   146.66 42.40 104.25 3.459
30 A A   143 168 -25.3 0.850   1.959 2.154 -0.195 0.910   9.14 8.58 0.56 1.065
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.