|
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 CuCH3 (monomethyl copper)
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 |
|
2846 |
2921 |
-74.8 |
0.974 |
|
1.034 |
1.033 |
0.001 |
1.001 |
|
66.07 |
3.38 |
19.548 |
| 2 |
A1 |
A1 |
|
1204 |
1234 |
-29.7 |
0.976 |
|
1.237 |
1.304 |
-0.067 |
0.948 |
|
62.07 |
110.42 |
0.562 |
| 3 |
A1 |
A1 |
|
514 |
683 |
-168.2 |
0.754 |
|
4.103 |
3.511 |
0.592
1.168 |
|
44.88 |
38.76 |
1.158 |
| 4 |
E |
E |
|
2898 |
3004 |
-105.9 |
0.965 |
|
1.098 |
1.100 |
-0.002 |
0.999 |
|
26.54 |
1.11 |
23.837 |
| 5 |
E |
E |
|
2898 |
3004 |
-105.9 |
0.965 |
|
1.098 |
1.100 |
-0.002 |
0.999 |
|
26.54 |
1.11 |
23.837 |
| 6 |
E |
E |
|
1425 |
1391 |
34.3 |
1.025 |
|
1.061 |
1.064 |
-0.003 |
0.997 |
|
2.12 |
0.47 |
4.543 |
| 7 |
E |
E |
|
1425 |
1391 |
34.3 |
1.025 |
|
1.061 |
1.064 |
-0.003 |
0.997 |
|
2.12 |
0.47 |
4.543 |
| 8 |
E |
E |
|
602 |
690 |
-87.8 |
0.873 |
|
1.172 |
1.173 |
-0.002 |
0.999 |
|
120.93 |
79.44 |
1.522 |
| 9 |
E |
E |
|
602 |
690 |
-87.8 |
0.873 |
|
1.172 |
1.173 |
-0.002 |
0.999 |
|
120.93 |
79.44 |
1.522 |
| 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.