|
Computational Chemistry Comparison and Benchmark DataBase
Release 18 (October 2016) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Comparisons > Vibrations > Vibrations > 2 calculations
|
Compare vibrational frequencies for two calculations
for ClCO (carbonyl monochloride)
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' |
|
1947 |
1883 |
64.7 |
1.034 |
|
13.559 |
13.493 |
0.066 |
1.005 |
|
524.49 |
526.94 |
0.995 |
| 2 |
A' |
A' |
|
518 |
609 |
-91.3 |
0.850 |
|
13.254 |
13.246 |
0.008 |
1.001 |
|
66.73 |
148.31 |
0.450 |
| 3 |
A' |
A' |
|
174 |
359 |
-184.7 |
0.485 |
|
18.712 |
18.863 |
-0.151
0.992 |
|
83.93 |
32.77 |
2.561 |
| 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.