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Computational Chemistry Comparison and Benchmark DataBase
Release 21 (August 2020) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Comparisons > Vibrations > Vibrations > 2 calculations
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Compare vibrational frequencies for two calculations
for BH3NH3 (borane ammonia)
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 |
|
3318 |
3290 |
27.5 |
1.008 |
|
1.029 |
1.028 |
0.001 |
1.001 |
|
14.02 |
9.95 |
1.409 |
| 2 |
A1 |
A1 |
|
2300 |
2389 |
-89.4 |
0.963 |
|
1.020 |
1.022 |
-0.002 |
0.998 |
|
88.38 |
67.77 |
1.304 |
| 3 |
A1 |
A1 |
|
1333 |
1320 |
13.8 |
1.010 |
|
1.187 |
1.186 |
0.001 |
1.001 |
|
181.19 |
150.32 |
1.205 |
| 4 |
A1 |
A1 |
|
1150 |
1161 |
-11.7 |
0.990 |
|
1.140 |
1.153 |
-0.013 |
0.989 |
|
173.52 |
108.61 |
1.598 |
| 5 |
A1 |
A1 |
|
543 |
635 |
-91.8 |
0.855 |
|
4.967 |
4.720 |
0.247
1.052 |
|
34.66 |
14.29 |
2.426 |
| 6 |
A2 |
A2 |
|
228 |
255 |
-26.6 |
0.896 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 7 |
E |
E |
|
3430 |
3420 |
9.6 |
1.003 |
|
1.094 |
1.092 |
0.001 |
1.001 |
|
42.17 |
40.58 |
1.039 |
| 8 |
E |
E |
|
3428 |
3420 |
8.0 |
1.002 |
|
1.094 |
1.092 |
0.001 |
1.001 |
|
42.13 |
40.58 |
1.038 |
| 9 |
E |
E |
|
2340 |
2461 |
-120.5 |
0.951 |
|
1.118 |
1.119 |
-0.000 |
1.000 |
|
322.37 |
226.03 |
1.426 |
| 10 |
E |
E |
|
2340 |
2461 |
-120.8 |
0.951 |
|
1.118 |
1.119 |
-0.000 |
1.000 |
|
322.40 |
226.03 |
1.426 |
| 11 |
E |
E |
|
1651 |
1636 |
15.1 |
1.009 |
|
1.056 |
1.055 |
0.001 |
1.001 |
|
35.57 |
34.05 |
1.045 |
| 12 |
E |
E |
|
1651 |
1636 |
15.3 |
1.009 |
|
1.056 |
1.055 |
0.001 |
1.001 |
|
35.56 |
34.05 |
1.044 |
| 13 |
E |
E |
|
1162 |
1167 |
-4.7 |
0.996 |
|
1.076 |
1.066 |
0.009 |
1.009 |
|
16.16 |
5.80 |
2.789 |
| 14 |
E |
E |
|
1162 |
1167 |
-4.6 |
0.996 |
|
1.076 |
1.066 |
0.009 |
1.009 |
|
16.17 |
5.80 |
2.790 |
| 15 |
E |
E |
|
1017 |
1036 |
-19.0 |
0.982 |
|
1.301 |
1.327 |
-0.026 |
0.980 |
|
54.49 |
45.10 |
1.208 |
| 16 |
E |
E |
|
1018 |
1036 |
-18.7 |
0.982 |
|
1.301 |
1.327 |
-0.026 |
0.980 |
|
54.52 |
45.10 |
1.209 |
| 17 |
E |
E |
|
611 |
623 |
-11.6 |
0.981 |
|
1.044 |
1.045 |
-0.001 |
0.999 |
|
2.07 |
3.02 |
0.686 |
| 18 |
E |
E |
|
612 |
623 |
-10.7 |
0.983 |
|
1.044 |
1.045 |
-0.001 |
0.999 |
|
2.05 |
3.02 |
0.679 |
| 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.