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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 C14H14 (Bibenzyl)

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   3042 3059 -17.2 0.994   1.099 1.099 -0.000 1.000   26.30 18.40 7.90 1.429
2 A A   3031 3048 -17.0 0.994   1.096 1.095 0.000 1.000   6.48 6.35 0.14 1.021
3 A A   3022 3040 -17.5 0.994   1.092 1.091 0.002 1.001   30.45 7.24 23.21 4.203
4 A A   3013 3031 -17.7 0.994   1.088 1.088 0.000 1.000   0.56 0.34 0.22 1.647
5 A A   3003 3020 -16.6 0.994   1.088 1.089 -0.001 0.999   17.20 13.70 3.50 1.256
6 A A   2912 2962 -49.3 0.983   1.105 1.105 0.000 1.000   23.42 14.30 9.12 1.638
7 A A   2888 2916 -28.4 0.990   1.062 1.061 0.001 1.001   61.85 37.12 24.73 1.666
8 A A   1628 1584 44.6 1.028   5.276 5.785 -0.509 0.912   2.35 0.84 1.51 2.807
9 A A   1603 1564 39.4 1.025   5.196 5.686 -0.490 0.914   0.80 0.20 0.60 4.014
10 A A   1502 1466 35.1 1.024   2.203 2.164 0.039 1.018   12.04 13.47 -1.44 0.893
11 A A   1476 1460 16.0 1.011   1.111 1.141 -0.031 0.973   0.25 0.19 0.06 1.297
12 A A   1456 1424 31.8 1.022   2.084 2.202 -0.118 0.946   5.53 3.92 1.61 1.412
13 A A   1353 1390 -37.4 0.973   1.320 7.565 -6.245 0.174   2.77 0.38 2.38 7.200
14 A A   1328 1308 20.0 1.015   1.393 1.283 0.111 1.086   0.25 1.45 -1.21 0.169
15 A A   1238 1283 -44.9 0.965   1.293 1.441 -0.148 0.898   0.72 0.14 0.58 5.151
16 A A   1195 1195 -0.0 1.000   1.769 1.842 -0.073 0.960   0.62 2.27 -1.65 0.273
17 A A   1185 1178 6.8 1.006   1.859 1.516 0.344 1.227   0.43 2.09 -1.66 0.204
18 A A   1170 1163 7.2 1.006   1.198 1.130 0.068 1.060   0.91 0.95 -0.04 0.954
19 A A   1104 1145 -41.1 0.964   1.926 1.067 0.858 1.804   1.19 0.03 1.17 45.068
20 A A   1065 1071 -6.0 0.994   1.831 1.553 0.278 1.179   1.21 3.39 -2.18 0.357
21 A A   1018 1009 8.1 1.008   2.209 2.165 0.044 1.020   1.20 1.81 -0.62 0.660
22 A A   1009 982 26.4 1.027   1.325 2.143 -0.818 0.618   0.06 0.22 -0.16 0.277
23 A A   988 965 22.9 1.024   2.062 6.255 -4.193 0.330   0.12 0.12 -0.01 0.931
24 A A   987 926 61.5 1.066   1.482 2.167 -0.685 0.684   0.02 0.40 -0.38 0.042
25 A A   979 838 141.9 1.169   5.552 1.106 4.447 5.022   0.05 0.02 0.02 2.004
26 A A   927 829 98.5 1.119   1.394 1.279 0.115 1.090   0.66 0.04 0.62 17.722
27 A A   916 810 105.6 1.130   2.306 1.226 1.080 1.881   0.07 0.01 0.06 6.336
28 A A   860 784 76.3 1.097   1.249 1.248 0.002 1.001   0.02 0.03 -0.01 0.639
29 A A   766 740 26.0 1.035   1.825 4.379 -2.554 0.417   9.52 0.24 9.28 40.401
30 A A   729 688 40.8 1.059   3.099 1.197 1.902 2.589   3.00 9.00 -6.01 0.333
31 A A   701 598 102.4 1.171   2.029 6.250 -4.221 0.325   7.54 0.02 7.52 345.762
32 A A   612 530 82.2 1.155   6.315 4.506 1.809 1.401   0.02 2.12 -2.10 0.008
33 A A   531 480 50.9 1.106   3.679 6.087 -2.409 0.604   3.75 0.08 3.67 48.881
34 A A   469 440 29.2 1.067   4.064 5.715 -1.651 0.711   0.13 0.48 -0.35 0.278
35 A A   410 374 35.8 1.096   2.924 3.252 -0.328 0.899   0.00 0.01 -0.01 0.346
36 A A   357 361 -4.6 0.987   1.984 2.036 -0.052 0.974   0.13 0.09 0.04 1.407
37 A A   222 220 1.6 1.007   4.484 4.490 -0.005 0.999   0.39 0.25 0.14 1.563
38 A A   119 112 6.8 1.061   3.457 3.429 0.029 1.008   0.03 0.02 0.01 1.761
39 A A   44 52 -8.1 0.844   4.425 4.108 0.317 1.077   0.01 0.00 0.00 1.917
40 A A   28 30 -2.1 0.929   4.164 4.638 -0.474 0.898   0.00 0.00 -0.00 0.000
41 B B   3042 3059 -17.2 0.994   1.099 1.099 -0.001 1.000   17.16 12.57 4.59 1.365
42 B B   3031 3048 -16.8 0.994   1.096 1.095 0.000 1.000   102.12 46.61 55.51 2.191
43 B B   3022 3040 -17.6 0.994   1.092 1.091 0.002 1.001   6.88 0.97 5.91 7.110
44 B B   3013 3031 -17.9 0.994   1.088 1.088 0.000 1.000   1.73 5.80 -4.08 0.298
45 B B   3003 3020 -16.7 0.994   1.088 1.089 -0.001 0.999   3.86 1.92 1.94 2.012
46 B B   2925 2972 -47.0 0.984   1.102 1.105 -0.003 0.997   46.15 23.65 22.50 1.951
47 B B   2877 2913 -35.9 0.988   1.064 1.060 0.004 1.004   20.16 13.58 6.59 1.485
48 B B   1628 1583 44.4 1.028   5.304 5.826 -0.522 0.910   7.23 3.02 4.21 2.392
49 B B   1604 1564 39.3 1.025   5.176 5.673 -0.497 0.912   2.35 0.80 1.55 2.938
50 B B   1502 1468 34.1 1.023   2.184 2.078 0.106 1.051   13.28 8.95 4.33 1.484
51 B B   1472 1456 16.4 1.011   1.104 1.156 -0.053 0.955   5.65 6.07 -0.42 0.931
52 B B   1456 1424 31.7 1.022   2.118 2.214 -0.095 0.957   13.25 12.44 0.81 1.065
53 B B   1360 1392 -31.6 0.977   1.437 7.791 -6.354 0.184   18.35 0.62 17.73 29.635
54 B B   1335 1324 11.0 1.008   1.294 1.577 -0.284 0.820   0.49 7.19 -6.70 0.069
55 B B   1224 1295 -71.6 0.945   1.526 1.282 0.244 1.190   0.35 0.57 -0.22 0.619
56 B B   1182 1177 4.8 1.004   2.119 2.058 0.060 1.029   0.78 0.52 0.26 1.497
57 B B   1170 1163 7.0 1.006   1.228 1.144 0.084 1.074   0.21 0.58 -0.36 0.368
58 B B   1147 1145 2.1 1.002   1.144 1.064 0.080 1.075   0.55 0.03 0.52 16.328
59 B B   1071 1127 -56.3 0.950   2.419 1.134 1.286 2.134   0.23 1.38 -1.14 0.170
60 B B   1061 1051 9.9 1.009   1.632 1.577 0.055 1.035   5.63 6.82 -1.19 0.825
61 B B   1016 1008 8.5 1.008   2.289 2.250 0.039 1.017   2.18 2.82 -0.64 0.774
62 B B   1009 965 43.7 1.045   1.321 6.217 -4.896 0.212   0.58 0.79 -0.21 0.736
63 B B   987 891 96.6 1.108   1.375 2.182 -0.807 0.630   0.09 2.82 -2.73 0.033
64 B B   979 835 144.5 1.173   5.996 1.100 4.897 5.454   0.27 0.08 0.19 3.304
65 B B   951 829 122.0 1.147   1.856 1.279 0.577 1.451   7.27 0.07 7.21 109.847
66 B B   897 811 86.6 1.107   1.606 1.232 0.375 1.304   0.27 1.59 -1.32 0.171
67 B B   860 784 75.6 1.096   1.251 1.251 0.000 1.000   0.02 0.02 -0.01 0.749
68 B B   759 748 10.7 1.014   1.568 3.155 -1.586 0.497   66.54 1.87 64.67 35.574
69 B B   751 693 57.7 1.083   3.188 1.240 1.949 2.572   0.84 106.27 -105.43 0.008
70 B B   700 599 101.1 1.169   1.899 5.620 -3.720 0.338   50.78 1.82 48.96 27.927
71 B B   613 589 23.7 1.040   6.268 2.443 3.825 2.566   0.14 25.79 -25.66 0.005
72 B B   573 489 84.1 1.172   2.644 4.806 -2.162 0.550   13.26 5.10 8.16 2.600
73 B B   495 452 42.6 1.094   3.929 7.365 -3.435 0.534   9.77 4.79 4.98 2.040
74 B B   410 374 35.7 1.095   2.924 3.381 -0.457 0.865   0.06 0.17 -0.11 0.337
75 B B   355 340 15.4 1.045   2.943 2.598 0.345 1.133   0.05 0.07 -0.02 0.697
76 B B   319 307 11.8 1.038   2.656 3.316 -0.661 0.801   0.40 0.37 0.03 1.082
77 B B   121 113 7.9 1.070   4.340 4.418 -0.078 0.982   0.84 0.96 -0.12 0.876
78 B B   29 34 -4.3 0.871   3.694 3.712 -0.018 0.995   0.10 0.19 -0.09 0.534
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.