Compare vibrational frequencies for two calculations
for HCCCN+ (Cyanoacetylene 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) |
|
Raman Activity (Å4/u) |
mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
1 |
Σ |
Σ |
|
3154 |
4010 |
-855.7 |
0.787 |
|
1.132 |
7.743 |
-6.612 |
0.146 |
|
201.13 |
4145.41 |
-3944.28 |
0.049 |
|
|
|
|
|
2 |
Σ |
Σ |
|
1807 |
3100 |
-1292.6 |
0.583 |
|
7.492 |
1.230 |
6.262 |
6.093 |
|
100.07 |
36.56 |
63.52 |
2.738 |
|
|
|
|
|
3 |
Σ |
Σ |
|
1542 |
2339 |
-797.0 |
0.659 |
|
11.713 |
6.193 |
5.520 |
1.891 |
|
428.74 |
718.23 |
-289.50 |
0.597 |
|
|
|
|
|
4 |
Σ |
Σ |
|
848 |
897 |
-48.9 |
0.945 |
|
8.842 |
8.957 |
-0.116 |
0.987 |
|
43.99 |
148.50 |
-104.51 |
0.296 |
|
|
|
|
|
5 |
Π |
Π |
|
829 |
925 |
-95.9 |
0.896 |
|
1.367 |
1.278 |
0.088 |
1.069 |
|
12.83 |
27.92 |
-15.09 |
0.460 |
|
|
|
|
|
6 |
Π |
Π |
|
631 |
719 |
-88.7 |
0.877 |
|
1.292 |
10.332 |
-9.040 |
0.125 |
|
64.38 |
13.56 |
50.82 |
4.747 |
|
|
|
|
|
7 |
Π |
Π |
|
440 |
609 |
-169.0 |
0.722 |
|
7.781 |
11.807 |
-4.026 |
0.659 |
|
3.81 |
0.12 |
3.69 |
30.870 |
|
|
|
|
|
8 |
Π |
Π |
|
432 |
436 |
-3.9 |
0.991 |
|
6.899 |
1.309 |
5.589 |
5.269 |
|
9.34 |
41.05 |
-31.71 |
0.228 |
|
|
|
|
|
9 |
Π |
Π |
|
201 |
244 |
-42.7 |
0.825 |
|
5.327 |
5.426 |
-0.098 |
0.982 |
|
0.02 |
0.49 |
-0.47 |
0.033 |
|
|
|
|
|
10 |
Π |
Π |
|
200 |
240 |
-39.3 |
0.836 |
|
6.179 |
4.652 |
1.527 |
1.328 |
|
0.22 |
0.43 |
-0.21 |
0.514 |
|
|
|
|
|
scaled by |
|
|
0.8985 |
0.943 |
19 08 20 15 07
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.