Compare vibrational frequencies for two calculations
for SNO (Nitrogen oxide sulfide)
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' |
|
1668 |
1674 |
-6.8 |
0.996 |
|
14.803 |
14.789 |
0.014 |
1.001 |
|
488.99 |
319.62 |
169.37 |
1.530 |
|
312.23 |
88.81 |
223.42 |
3.516 |
2 |
A' |
A' |
|
729 |
879 |
-150.4 |
0.829 |
|
18.451 |
18.214 |
0.237 |
1.013 |
|
22.06 |
12.18 |
9.88 |
1.811 |
|
11.76 |
26.08 |
-14.32 |
0.451 |
3 |
A' |
A' |
|
419 |
521 |
-102.5 |
0.803 |
|
16.175 |
16.398 |
-0.224 |
0.986 |
|
5.48 |
1.98 |
3.50 |
2.767 |
|
22.42 |
143.42 |
-121.00 |
0.156 |
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.