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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 BH3PH3 (borane phosphine)
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 |
|
2423 |
2440 |
-16.2 |
0.993 |
|
1.027 |
1.027 |
-0.000 |
1.000 |
|
38.25 |
32.18 |
1.189 |
| 2 |
A1 |
A1 |
|
2310 |
2399 |
-89.6 |
0.963 |
|
1.018 |
1.022 |
-0.004 |
0.996 |
|
85.06 |
45.79 |
1.858 |
| 3 |
A1 |
A1 |
|
1096 |
1093 |
2.1 |
1.002 |
|
1.129 |
1.158 |
-0.028 |
0.975 |
|
42.94 |
20.12 |
2.134 |
| 4 |
A1 |
A1 |
|
1020 |
1017 |
2.8 |
1.003 |
|
1.119 |
1.113 |
0.005 |
1.005 |
|
317.48 |
209.62 |
1.515 |
| 5 |
A1 |
A1 |
|
380 |
508 |
-128.0 |
0.748 |
|
5.265 |
4.738 |
0.527
1.111 |
|
9.28 |
0.40 |
23.025 |
| 6 |
A2 |
A2 |
|
201 |
244 |
-43.3 |
0.823 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
| 7 |
E |
E |
|
2428 |
2487 |
-59.7 |
0.976 |
|
1.046 |
1.111 |
-0.065 |
0.941 |
|
99.99 |
137.09 |
0.729 |
| 8 |
E |
E |
|
2428 |
2487 |
-59.7 |
0.976 |
|
1.046 |
1.111 |
-0.065 |
0.941 |
|
99.99 |
137.09 |
0.729 |
| 9 |
E |
E |
|
2367 |
2454 |
-86.3 |
0.965 |
|
1.115 |
1.048 |
0.067 |
1.064 |
|
150.39 |
10.84 |
13.877 |
| 10 |
E |
E |
|
2367 |
2454 |
-86.3 |
0.965 |
|
1.115 |
1.048 |
0.067 |
1.064 |
|
150.39 |
10.84 |
13.877 |
| 11 |
E |
E |
|
1139 |
1133 |
5.8 |
1.005 |
|
1.060 |
1.053 |
0.008 |
1.007 |
|
26.42 |
7.02 |
3.764 |
| 12 |
E |
E |
|
1139 |
1133 |
5.8 |
1.005 |
|
1.060 |
1.053 |
0.008 |
1.007 |
|
26.42 |
7.02 |
3.764 |
| 13 |
E |
E |
|
1124 |
1106 |
18.1 |
1.016 |
|
1.022 |
1.019 |
0.004 |
1.004 |
|
5.22 |
9.36 |
0.557 |
| 14 |
E |
E |
|
1124 |
1106 |
18.1 |
1.016 |
|
1.022 |
1.019 |
0.004 |
1.004 |
|
5.22 |
9.36 |
0.557 |
| 15 |
E |
E |
|
830 |
843 |
-13.0 |
0.985 |
|
1.270 |
1.309 |
-0.039 |
0.971 |
|
1.19 |
2.45 |
0.488 |
| 16 |
E |
E |
|
830 |
843 |
-13.0 |
0.985 |
|
1.270 |
1.309 |
-0.039 |
0.971 |
|
1.19 |
2.45 |
0.488 |
| 17 |
E |
E |
|
369 |
382 |
-13.7 |
0.964 |
|
1.048 |
1.046 |
0.002 |
1.001 |
|
4.55 |
1.47 |
3.096 |
| 18 |
E |
E |
|
369 |
382 |
-13.7 |
0.964 |
|
1.048 |
1.046 |
0.002 |
1.001 |
|
4.55 |
1.47 |
3.096 |
| 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.