Compare vibrational frequencies for two calculations
for C3O2+ (Carbon suboxide 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 |
Σg |
Σg |
|
2071 |
2796 |
-724.6 |
0.741 |
|
13.047 |
13.069 |
-0.023 |
0.998 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
Σg |
Σg |
|
704 |
695 |
9.2 |
1.013 |
|
14.450 |
14.422 |
0.028 |
1.002 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
3 |
Σu |
Σu |
|
1880 |
2804 |
-923.8 |
0.671 |
|
12.957 |
12.966 |
-0.009 |
0.999 |
|
1327.09 |
7600.40 |
-6273.31 |
0.175 |
|
|
|
|
|
4 |
Σu |
Σu |
|
1546 |
1556 |
-10.0 |
0.994 |
|
12.744 |
12.736 |
0.008 |
1.001 |
|
229.87 |
104.47 |
125.40 |
2.200 |
|
|
|
|
|
5 |
Πg |
Πg |
|
550 |
546 |
3.8 |
1.007 |
|
12.561 |
12.563 |
-0.002 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
6 |
Πg |
Πg |
|
475 |
527 |
-51.6 |
0.902 |
|
12.561 |
12.563 |
-0.002 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
7 |
Πu |
Πu |
|
525 |
551 |
-26.5 |
0.952 |
|
12.539 |
12.486 |
0.053 |
1.004 |
|
157.72 |
73.99 |
83.74 |
2.132 |
|
|
|
|
|
8 |
Πu |
Πu |
|
477 |
445 |
32.1 |
1.072 |
|
12.492 |
12.758 |
-0.266 |
0.979 |
|
67.58 |
96.66 |
-29.08 |
0.699 |
|
|
|
|
|
9 |
Πu |
Πu |
|
58 |
60 |
-1.4 |
0.976 |
|
13.228 |
13.235 |
-0.007 |
0.999 |
|
2.78 |
3.70 |
-0.92 |
0.752 |
|
|
|
|
|
10 |
Πu |
Πu |
|
33 |
114i |
146.3 |
-0.287 |
|
13.176 |
12.943 |
0.233 |
1.018 |
|
0.47 |
1.73 |
-1.27 |
0.269 |
|
|
|
|
|
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.