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Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) 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 |
|
3316 |
3292 |
24.3 |
1.007 |
|
1.029 |
1.028 |
0.001 |
1.001 |
|
14.00 |
9.94 |
1.409 |
| 2 |
A1 |
A1 |
|
2300 |
2386 |
-86.1 |
0.964 |
|
1.020 |
1.022 |
-0.002 |
0.998 |
|
88.38 |
67.97 |
1.300 |
| 3 |
A1 |
A1 |
|
1334 |
1320 |
14.1 |
1.011 |
|
1.187 |
1.186 |
0.001 |
1.001 |
|
181.12 |
150.40 |
1.204 |
| 4 |
A1 |
A1 |
|
1150 |
1162 |
-12.8 |
0.989 |
|
1.140 |
1.154 |
-0.013 |
0.988 |
|
173.52 |
108.20 |
1.604 |
| 5 |
A1 |
A1 |
|
543 |
638 |
-94.4 |
0.852 |
|
4.966 |
4.705 |
0.261
1.055 |
|
34.64 |
14.03 |
2.470 |
| 6 |
A2 |
A2 |
|
228 |
255 |
-26.8 |
0.895 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 7 |
E |
E |
|
3428 |
3422 |
6.4 |
1.002 |
|
1.094 |
1.092 |
0.001 |
1.001 |
|
42.13 |
40.63 |
1.037 |
| 8 |
E |
E |
|
3428 |
3422 |
6.4 |
1.002 |
|
1.094 |
1.092 |
0.001 |
1.001 |
|
42.13 |
40.63 |
1.037 |
| 9 |
E |
E |
|
2340 |
2457 |
-117.0 |
0.952 |
|
1.118 |
1.119 |
-0.000 |
1.000 |
|
322.40 |
226.34 |
1.424 |
| 10 |
E |
E |
|
2340 |
2457 |
-117.0 |
0.952 |
|
1.118 |
1.119 |
-0.000 |
1.000 |
|
322.40 |
226.34 |
1.424 |
| 11 |
E |
E |
|
1651 |
1636 |
15.5 |
1.009 |
|
1.056 |
1.055 |
0.001 |
1.001 |
|
35.56 |
34.06 |
1.044 |
| 12 |
E |
E |
|
1651 |
1636 |
15.5 |
1.009 |
|
1.056 |
1.055 |
0.001 |
1.001 |
|
35.56 |
34.06 |
1.044 |
| 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.