Compare vibrational frequencies for two calculations
for HCP+ (Phosphaethyne 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 |
|
3110 |
3141 |
-31.0 |
0.990 |
|
1.102 |
1.113 |
-0.011 |
0.990 |
|
168.64 |
202.13 |
-33.49 |
0.834 |
|
80.39 |
15.35 |
65.04 |
5.236 |
2 |
Σ |
Σ |
|
963 |
1164 |
-201.3 |
0.827 |
|
7.583 |
7.102 |
0.481 |
1.068 |
|
0.49 |
4.00 |
-3.51 |
0.122 |
|
24.23 |
305.17 |
-280.94 |
0.079 |
3 |
Π |
Π |
|
533 |
708 |
-175.2 |
0.753 |
|
1.233 |
1.234 |
-0.000 |
1.000 |
|
77.66 |
12.11 |
65.55 |
6.411 |
|
0.23 |
0.96 |
-0.72 |
0.245 |
4 |
Π |
Π |
|
492 |
565 |
-72.8 |
0.871 |
|
1.233 |
1.234 |
-0.000 |
1.000 |
|
22.88 |
103.55 |
-80.68 |
0.221 |
|
0.06 |
0.53 |
-0.47 |
0.111 |
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.