National Institute of Standards and Technology
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 B4H10 (Tetraborane(10))

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 A1 A1   2540 2622 -82.0 0.969   1.121 1.101 0.020 1.018   196.14 68.86 127.29 2.849
2 A1 A1   2526 2600 -73.8 0.972   1.105 1.123 -0.017 0.984   14.07 37.02 -22.95 0.380
3 A1 A1   2456 2509 -53.3 0.979   1.048 1.053 -0.005 0.995   62.01 43.27 18.74 1.433
4 A1 A1   2150 2194 -44.0 0.980   1.060 1.063 -0.003 0.998   55.98 10.22 45.76 5.478
5 A1 A1   1503 1536 -33.1 0.978   1.053 1.033 0.020 1.020   22.53 9.47 13.06 2.378
6 A1 A1   1147 1155 -8.9 0.992   1.100 1.104 -0.005 0.996   21.44 9.35 12.09 2.294
7 A1 A1   1022 1004 18.3 1.018   1.083 1.149 -0.066 0.943   0.11 3.26 -3.15 0.034
8 A1 A1   822 842 -19.5 0.977   1.824 2.387 -0.563 0.764   4.08 0.01 4.07 523.244
9 A1 A1   743 793 -50.1 0.937   3.003 2.163 0.840 1.388   0.17 1.08 -0.91 0.161
10 A1 A1   647 682 -34.5 0.949   1.177 1.112 0.066 1.059   3.55 0.00 3.55 2732.077
11 A1 A1   482 575 -93.4 0.838   3.932 4.264 -0.332 0.922   0.01 0.12 -0.11 0.120
12 A1 A1   209 226 -16.9 0.925   1.747 1.708 0.039 1.023   4.91 7.76 -2.85 0.632
13 A2 A2   2152 2240 -88.0 0.961   1.065 1.067 -0.002 0.998   0.00 0.00 0.00  
14 A2 A2   1401 1445 -44.0 0.970   1.013 1.028 -0.016 0.985   0.00 0.00 0.00  
15 A2 A2   1073 1076 -2.6 0.998   1.026 1.010 0.016 1.016   0.00 0.00 0.00  
16 A2 A2   1001 1004 -3.1 0.997   1.137 1.145 -0.008 0.993   0.00 0.00 0.00  
17 A2 A2   848 912 -64.2 0.930   1.616 1.464 0.152 1.104   0.00 0.00 0.00  
18 A2 A2   586 678 -92.1 0.864   2.439 2.856 -0.417 0.854   0.00 0.00 0.00  
19 A2 A2   389 420 -30.8 0.927   1.067 1.071 -0.004 0.997   0.00 0.00 0.00  
20 B1 B1   2521 2615 -94.7 0.964   1.095 1.098 -0.003 0.998   44.77 25.53 19.24 1.753
21 B1 B1   2130 2202 -71.3 0.968   1.062 1.065 -0.003 0.997   11.09 17.92 -6.83 0.619
22 B1 B1   1483 1492 -8.8 0.994   1.069 1.066 0.003 1.003   117.92 49.42 68.50 2.386
23 B1 B1   1102 1091 11.0 1.010   1.039 1.063 -0.024 0.977   13.36 9.32 4.04 1.434
24 B1 B1   996 995 0.7 1.001   1.123 1.129 -0.006 0.995   99.29 54.12 45.17 1.835
25 B1 B1   879 905 -25.8 0.972   1.070 1.096 -0.026 0.976   19.72 12.73 6.99 1.549
26 B1 B1   765 748 17.0 1.023   1.777 1.764 0.012 1.007   0.02 0.36 -0.34 0.055
27 B1 B1   515 576 -61.0 0.894   3.150 2.810 0.341 1.121   47.85 20.30 27.55 2.358
28 B2 B2   2535 2601 -65.6 0.975   1.128 1.123 0.004 1.004   89.08 69.41 19.66 1.283
29 B2 B2   2451 2507 -55.4 0.978   1.047 1.052 -0.005 0.995   98.64 68.78 29.85 1.434
30 B2 B2   2156 2221 -64.7 0.971   1.072 1.074 -0.001 0.999   308.22 105.01 203.21 2.935
31 B2 B2   1267 1300 -33.0 0.975   1.087 1.071 0.016 1.015   1.84 3.20 -1.36 0.575
32 B2 B2   1130 1138 -8.2 0.993   1.102 1.113 -0.011 0.990   80.91 38.90 42.01 2.080
33 B2 B2   935 931 4.3 1.005   1.238 1.141 0.096 1.084   24.25 22.41 1.84 1.082
34 B2 B2   814 870 -56.1 0.936   1.237 1.253 -0.016 0.987   108.53 20.70 87.84 5.244
35 B2 B2   380 526 -146.6 0.721   1.120 3.379 -2.259 0.331   11.37 11.54 -0.17 0.985
36 B2 B2   222 369 -147.3 0.601   2.342 1.048 1.294 2.235   0.00 2.71 -2.71 0.000
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.