Compare vibrational frequencies for two calculations
for LiO2 (Lithium dioxide)
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 |
|
1278 |
993 |
284.9 |
1.287 |
|
15.956 |
15.793 |
0.163 |
1.010 |
|
1.32 |
6.50 |
-5.18 |
0.203 |
|
448.91 |
422933.20 |
-422484.30 |
0.001 |
2 |
A1 |
A1 |
|
715 |
713 |
1.9 |
1.003 |
|
7.813 |
7.853 |
-0.040 |
0.995 |
|
136.64 |
108.92 |
27.73 |
1.255 |
|
2.35 |
0.00 |
2.35 |
|
3 |
B2 |
B2 |
|
475 |
2353 |
-1877.7 |
0.202 |
|
10.752 |
10.559 |
0.193 |
1.018 |
|
1.63 |
260057.90 |
-260056.30 |
0.000 |
|
2.64 |
0.00 |
2.64 |
|
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.