Compare vibrational frequencies for two calculations
for Br3- (tribromide 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 |
|
160 |
161 |
-0.7 |
0.996 |
|
78.918 |
78.918 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
71.92 |
78.41 |
-6.49 |
0.917 |
2 |
Σu |
Σu |
|
128 |
206 |
-78.1 |
0.621 |
|
78.918 |
78.918 |
0.000 |
1.000 |
|
394.00 |
219.66 |
174.34 |
1.794 |
|
0.00 |
0.00 |
0.00 |
|
3 |
Πu |
Πu |
|
94 |
93 |
1.4 |
1.015 |
|
78.918 |
78.918 |
0.000 |
1.000 |
|
1.10 |
0.46 |
0.63 |
2.370 |
|
0.00 |
0.00 |
0.00 |
|
4 |
Πu |
Πu |
|
94 |
93 |
1.4 |
1.015 |
|
78.918 |
78.918 |
0.000 |
1.000 |
|
1.10 |
0.46 |
0.63 |
2.370 |
|
0.00 |
0.00 |
0.00 |
|
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.