|
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 CH3OHH2O (methanol water 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' |
|
3657 |
3548 |
109.4 |
1.031 |
|
1.051 |
1.046 |
0.005 |
1.005 |
|
36.39 |
10.91 |
3.334 |
| 2 |
A' |
A' |
|
3642 |
3486 |
155.7 |
1.045 |
|
1.062 |
1.066 |
-0.004 |
0.996 |
|
311.63 |
372.68 |
0.836 |
| 3 |
A' |
A' |
|
2952 |
3020 |
-67.9 |
0.978 |
|
1.098 |
1.100 |
-0.002 |
0.998 |
|
69.81 |
44.19 |
1.580 |
| 4 |
A' |
A' |
|
2852 |
2888 |
-35.9 |
0.988 |
|
1.037 |
1.035 |
0.002 |
1.002 |
|
72.22 |
62.11 |
1.163 |
| 5 |
A' |
A' |
|
1638 |
1631 |
6.7 |
1.004 |
|
1.082 |
1.082 |
-0.000 |
1.000 |
|
109.47 |
92.70 |
1.181 |
| 6 |
A' |
A' |
|
1497 |
1491 |
5.9 |
1.004 |
|
1.051 |
1.048 |
0.003 |
1.003 |
|
2.06 |
1.95 |
1.058 |
| 7 |
A' |
A' |
|
1473 |
1453 |
20.1 |
1.014 |
|
1.162 |
1.161 |
0.001 |
1.001 |
|
14.16 |
8.53 |
1.661 |
| 8 |
A' |
A' |
|
1400 |
1403 |
-3.3 |
0.998 |
|
1.238 |
1.195 |
0.043 |
1.036 |
|
64.22 |
50.96 |
1.260 |
| 9 |
A' |
A' |
|
1086 |
1084 |
1.9 |
1.002 |
|
1.175 |
1.174 |
0.001 |
1.000 |
|
10.87 |
12.81 |
0.849 |
| 10 |
A' |
A' |
|
1078 |
1047 |
31.5 |
1.030 |
|
4.900 |
5.683 |
-0.782
0.862 |
|
126.48 |
96.10 |
1.316 |
| 11 |
A' |
A' |
|
240 |
293 |
-52.5 |
0.821 |
|
1.414 |
1.350 |
0.064 |
1.047 |
|
282.69 |
281.77 |
1.003 |
| 12 |
A' |
A' |
|
146 |
176 |
-30.3 |
0.828 |
|
3.634 |
3.885 |
-0.251
0.935 |
|
13.96 |
6.65 |
2.100 |
| 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.