Compare vibrational frequencies for two calculations
for NOH+ (O-protonated nitric oxide)
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 |
A' |
A' |
|
3079 |
2888 |
190.5 |
1.066 |
|
1.065 |
1.060 |
0.005 |
1.005 |
|
500.25 |
313.02 |
187.23 |
1.598 |
|
|
|
|
|
2 |
A' |
A' |
|
1705 |
2043 |
-338.1 |
0.834 |
|
12.953 |
14.321 |
-1.368 |
0.904 |
|
90.37 |
962.40 |
-872.03 |
0.094 |
|
|
|
|
|
3 |
A' |
A' |
|
1169 |
1077 |
92.1 |
1.085 |
|
1.185 |
1.186 |
-0.001 |
0.999 |
|
195.20 |
251.08 |
-55.88 |
0.777 |
|
|
|
|
|
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.