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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 H2ONH3 (Water Ammonia Dimer)
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 |
A' |
A' |
|
3728 |
3651 |
77.7 |
1.021 |
|
1.075 |
1.072 |
0.003 |
1.003 |
|
82.81 |
60.48 |
1.369 |
| 2 |
A' |
A' |
|
3564 |
3451 |
113.6 |
1.033 |
|
1.054 |
1.090 |
-0.036 |
0.967 |
|
315.89 |
7.03 |
44.964 |
| 3 |
A' |
A' |
|
3436 |
3417 |
18.7 |
1.005 |
|
1.091 |
1.055 |
0.036 |
1.034 |
|
5.14 |
391.76 |
0.013 |
| 4 |
A' |
A' |
|
3318 |
3307 |
11.3 |
1.003 |
|
1.027 |
1.027 |
0.000 |
1.000 |
|
3.58 |
7.03 |
0.510 |
| 5 |
A' |
A' |
|
1678 |
1686 |
-8.0 |
0.995 |
|
1.076 |
1.075 |
0.001 |
1.001 |
|
94.53 |
75.56 |
1.251 |
| 6 |
A' |
A' |
|
1659 |
1650 |
8.7 |
1.005 |
|
1.066 |
1.065 |
0.001 |
1.001 |
|
34.00 |
31.92 |
1.065 |
| 7 |
A' |
A' |
|
1126 |
1130 |
-3.9 |
0.997 |
|
1.183 |
1.185 |
-0.002 |
0.998 |
|
204.81 |
166.85 |
1.227 |
| 8 |
A' |
A' |
|
383 |
435 |
-52.6 |
0.879 |
|
1.074 |
1.077 |
-0.004 |
0.997 |
|
124.69 |
117.06 |
1.065 |
| 9 |
A' |
A' |
|
166 |
198 |
-31.7 |
0.840 |
|
2.662 |
3.247 |
-0.585
0.820 |
|
19.31 |
14.53 |
1.329 |
| 10 |
A' |
A' |
|
144 |
162 |
-18.0 |
0.889 |
|
1.306 |
1.204 |
0.102
1.084 |
|
46.77 |
52.74 |
0.887 |
| 11 |
A" |
A" |
|
3437 |
3451 |
-13.6 |
0.996 |
|
1.091 |
1.090 |
0.001 |
1.001 |
|
6.12 |
7.86 |
0.778 |
| 12 |
A" |
A" |
|
1656 |
1647 |
9.7 |
1.006 |
|
1.065 |
1.063 |
0.001 |
1.001 |
|
25.11 |
23.87 |
1.052 |
| 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.