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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 C5H5NO (3-Pyridinol)

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'   3693 3533 160.3 1.045   1.067 1.066 0.001 1.001   89.26 64.21 25.05 1.390
2 A' A'   3057 3072 -15.6 0.995   1.099 1.098 0.000 1.000   10.94 4.01 6.93 2.727
3 A' A'   3044 3060 -16.0 0.995   1.094 1.093 0.001 1.001   24.17 12.05 12.13 2.007
4 A' A'   3029 3044 -15.1 0.995   1.089 1.089 -0.000 1.000   7.32 7.04 0.28 1.040
5 A' A'   2998 3002 -4.0 0.999   1.091 1.091 0.000 1.000   39.58 25.56 14.02 1.548
6 A' A'   1626 1576 50.1 1.032   6.149 5.753 0.396 1.069   18.68 18.36 0.32 1.017
7 A' A'   1618 1562 55.3 1.035   5.410 5.754 -0.344 0.940   19.01 24.70 -5.69 0.770
8 A' A'   1502 1457 45.1 1.031   2.380 2.325 0.055 1.024   26.87 24.45 2.43 1.099
9 A' A'   1449 1412 36.3 1.026   2.516 2.418 0.098 1.041   145.11 110.09 35.02 1.318
10 A' A'   1348 1355 -6.8 0.995   1.221 9.030 -7.808 0.135   23.85 1.70 22.15 14.043
11 A' A'   1276 1318 -42.7 0.968   2.890 1.225 1.665 2.359   83.68 26.65 57.03 3.140
12 A' A'   1215 1255 -39.8 0.968   1.436 2.462 -1.026 0.583   148.79 59.67 89.12 2.494
13 A' A'   1198 1178 19.7 1.017   1.337 1.364 -0.027 0.980   36.06 44.88 -8.82 0.804
14 A' A'   1107 1162 -55.2 0.953   1.690 1.318 0.372 1.282   4.65 123.59 -118.93 0.038
15 A' A'   1059 1082 -23.6 0.978   2.854 1.430 1.423 1.995   23.52 6.93 16.59 3.393
16 A' A'   1028 1016 12.3 1.012   2.440 2.564 -0.124 0.952   11.44 1.99 9.45 5.762
17 A' A'   998 986 12.1 1.012   4.713 4.153 0.560 1.135   5.87 7.48 -1.62 0.784
18 A' A'   814 800 14.6 1.018   7.053 7.396 -0.343 0.954   9.07 6.75 2.32 1.343
19 A' A'   616 597 18.0 1.030   7.755 7.775 -0.020 0.997   4.40 4.07 0.33 1.081
20 A' A'   534 520 13.2 1.025   7.580 7.608 -0.028 0.996   7.05 5.34 1.71 1.320
21 A' A'   386 373 13.1 1.035   4.087 4.117 -0.030 0.993   14.91 14.95 -0.04 0.997
22 A" A"   999 867 131.8 1.152   1.355 1.293 0.063 1.049   0.20 0.02 0.17 8.194
23 A" A"   952 850 102.5 1.121   1.390 1.253 0.138 1.110   3.52 0.07 3.45 50.254
24 A" A"   912 819 93.5 1.114   1.364 1.237 0.126 1.102   2.09 0.12 1.97 17.793
25 A" A"   817 734 83.4 1.114   1.533 1.258 0.275 1.219   43.34 59.71 -16.37 0.726
26 A" A"   703 616 86.8 1.141   2.328 7.408 -5.080 0.314   23.62 3.34 20.29 7.078
27 A" A"   519 475 43.9 1.092   3.894 3.981 -0.086 0.978   0.74 0.00 0.74 3706.500
28 A" A"   422 383 38.2 1.100   3.319 3.721 -0.402 0.892   5.54 5.28 0.26 1.050
29 A" A"   269 334 -65.2 0.805   1.222 1.108 0.114 1.103   147.52 141.69 5.83 1.041
30 A" A"   235 214 20.6 1.096   3.012 3.961 -0.949 0.760   6.90 0.22 6.68 31.513
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.