Compare vibrational frequencies for two calculations
for BF3+ (boron trifluoride 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) |
mode number |
A |
B |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
|
A |
B |
diff. |
ratio |
1 |
A1' |
A1' |
|
837 |
798 |
39.5 |
1.050 |
|
18.998 |
18.998 |
0.000 |
1.000 |
|
0.00 |
0.00 |
|
2 |
A2" |
A2" |
|
516 |
518 |
-2.1 |
0.996 |
|
11.814 |
11.814 |
0.000 |
1.000 |
|
148.29 |
100.65 |
1.473 |
3 |
E' |
E' |
|
1773 |
2153 |
-379.7 |
0.824 |
|
12.132 |
12.013 |
0.119
1.010 |
|
2476.38 |
7743.21 |
0.320 |
4 |
E' |
E' |
|
1773 |
2153 |
-379.7 |
0.824 |
|
12.132 |
12.013 |
0.119
1.010 |
|
2476.38 |
7743.21 |
0.320 |
5 |
E' |
E' |
|
386 |
394 |
-8.7 |
0.978 |
|
18.229 |
18.505 |
-0.276
0.985 |
|
65.49 |
73.46 |
0.891 |
6 |
E' |
E' |
|
386 |
394 |
-8.7 |
0.978 |
|
18.229 |
18.505 |
-0.276
0.985 |
|
65.49 |
73.46 |
0.891 |
scaled by |
|
|
0.8985 |
0.943 |
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.