Compare vibrational frequencies for two calculations
for BCl3+ (Boron Trichloride 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 |
A1' |
A1' |
|
460 |
470 |
-9.2 |
0.980 |
|
34.969 |
34.969 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
187.04 |
2928.65 |
-2741.61 |
0.064 |
2 |
A2" |
A2" |
|
395 |
410 |
-14.6 |
0.964 |
|
11.776 |
11.776 |
0.000 |
1.000 |
|
14.07 |
3.87 |
10.20 |
3.639 |
|
0.00 |
0.00 |
0.00 |
|
3 |
E' |
E' |
|
1152 |
1505 |
-352.2 |
0.766 |
|
12.032 |
11.880 |
0.152 |
1.013 |
|
2850.27 |
12663.44 |
-9813.17 |
0.225 |
|
202.73 |
18453.35 |
-18250.62 |
0.011 |
4 |
E' |
E' |
|
1152 |
1505 |
-352.2 |
0.766 |
|
12.032 |
11.880 |
0.152 |
1.013 |
|
2850.27 |
12663.44 |
-9813.17 |
0.225 |
|
202.73 |
18402.56 |
-18199.83 |
0.011 |
5 |
E' |
E' |
|
252 |
283 |
-30.7 |
0.892 |
|
32.887 |
34.082 |
-1.195 |
0.965 |
|
44.84 |
83.59 |
-38.76 |
0.536 |
|
68.87 |
2099.56 |
-2030.69 |
0.033 |
6 |
E' |
E' |
|
252 |
283 |
-30.7 |
0.892 |
|
32.887 |
34.082 |
-1.195 |
0.965 |
|
44.84 |
83.59 |
-38.76 |
0.536 |
|
68.87 |
2103.55 |
-2034.68 |
0.033 |
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.