|
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 C2N2+ (Cyanogen cation)
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 |
Σg |
Σg |
|
2251 |
2472 |
-220.8 |
0.911 |
|
12.390 |
12.597 |
-0.206
0.984 |
|
0.00 |
0.00 |
|
| 2 |
Σg |
Σg |
|
871 |
971 |
-99.4 |
0.898 |
|
13.507 |
13.270 |
0.237
1.018 |
|
0.00 |
0.00 |
|
| 3 |
Σu |
Σu |
|
2118 |
1871 |
247.6 |
1.132 |
|
12.848 |
12.848 |
0.000 |
1.000 |
|
1851.33 |
10966.86 |
0.169 |
| 4 |
Πg |
Πg |
|
513 |
605 |
-91.9 |
0.848 |
|
12.177 |
12.175 |
0.001 |
1.000 |
|
0.00 |
0.00 |
|
| 5 |
Πg |
Πg |
|
446 |
480 |
-34.3 |
0.929 |
|
12.177 |
12.175 |
0.001 |
1.000 |
|
0.00 |
0.00 |
|
| 6 |
Πu |
Πu |
|
218 |
249 |
-31.1 |
0.875 |
|
12.848 |
12.848 |
0.000 |
1.000 |
|
15.83 |
14.89 |
1.063 |
| 7 |
Πu |
Πu |
|
213 |
165 |
48.0 |
1.290 |
|
12.848 |
12.848 |
0.000 |
1.000 |
|
36.00 |
19.07 |
1.888 |
| 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.