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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 D2O (Deuterium oxide)
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 |
|
2637 |
3560 |
-922.3 |
0.741 |
|
2.159 |
1.045 |
1.114
2.066 |
|
12.66 |
5.50 |
2.300 |
| 2 |
A1 |
A1 |
|
1201 |
1637 |
-435.8 |
0.734 |
|
2.260 |
1.083 |
1.177
2.087 |
|
56.77 |
88.62 |
0.641 |
| 3 |
B2 |
B2 |
|
2759 |
3693 |
-934.1 |
0.747 |
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2.290 |
1.081 |
1.208
2.117 |
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35.76 |
38.73 |
0.923 |
| scaled by |
|
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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.