Compare vibrational frequencies for two calculations
for HCCH- (acetylene anion)
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 |
Σg |
Σg |
|
3298 |
3355 |
-56.4 |
0.983 |
|
1.164 |
1.154 |
0.010 |
1.009 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
Σg |
Σg |
|
1678 |
1617 |
60.9 |
1.038 |
|
4.621 |
4.785 |
-0.164 |
0.966 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
3 |
Σu |
Σu |
|
3236 |
3370 |
-134.1 |
0.960 |
|
1.085 |
1.085 |
0.000 |
1.000 |
|
0.07 |
389.51 |
-389.44 |
0.000 |
|
|
|
|
|
4 |
Πg |
Πg |
|
415 |
439i |
854.5 |
-0.946 |
|
1.530 |
1.523 |
0.006 |
1.004 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
5 |
Πg |
Πg |
|
1568i |
1727i |
158.5 |
0.908 |
|
1.530 |
1.523 |
0.006 |
1.004 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
6 |
Πu |
Πu |
|
770 |
687 |
82.8 |
1.121 |
|
1.085 |
1.085 |
0.000 |
1.000 |
|
77.71 |
59.94 |
17.77 |
1.296 |
|
|
|
|
|
7 |
Πu |
Πu |
|
1949i |
2318i |
368.3 |
0.841 |
|
1.085 |
1.085 |
0.000 |
1.000 |
|
717.74 |
842.65 |
-124.91 |
0.852 |
|
|
|
|
|
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.