Compare vibrational frequencies for two calculations
for NH4 (Ammonium radical)
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 |
|
2623 |
2574 |
48.9 |
1.019 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
166.84 |
254.14 |
-87.29 |
0.657 |
2 |
E |
E |
|
1408 |
1351 |
57.1 |
1.042 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
962.13 |
503.95 |
458.18 |
1.909 |
3 |
E |
E |
|
1408 |
1351 |
57.1 |
1.042 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
962.13 |
503.95 |
458.18 |
1.909 |
4 |
T2 |
T2 |
|
1667 |
2143 |
-475.8 |
0.778 |
|
1.226 |
1.155 |
0.071 |
1.062 |
|
5368.86 |
1482.92 |
3885.93 |
3.620 |
|
44924.52 |
1405.53 |
43518.98 |
31.963 |
5 |
T2 |
T2 |
|
1667 |
2143 |
-475.8 |
0.778 |
|
1.226 |
1.155 |
0.071 |
1.062 |
|
5368.85 |
1482.92 |
3885.93 |
3.620 |
|
44924.51 |
1405.53 |
43518.98 |
31.963 |
6 |
T2 |
T2 |
|
1667 |
2143 |
-475.8 |
0.778 |
|
1.226 |
1.155 |
0.071 |
1.062 |
|
5368.85 |
1482.92 |
3885.93 |
3.620 |
|
44924.43 |
1405.53 |
43518.89 |
31.963 |
7 |
T2 |
T2 |
|
890 |
973 |
-82.7 |
0.915 |
|
1.039 |
1.096 |
-0.057 |
0.948 |
|
2101.48 |
178.08 |
1923.40 |
11.801 |
|
22552.26 |
34.79 |
22517.47 |
648.305 |
8 |
T2 |
T2 |
|
890 |
973 |
-82.7 |
0.915 |
|
1.039 |
1.096 |
-0.057 |
0.948 |
|
2101.48 |
178.08 |
1923.40 |
11.801 |
|
22552.27 |
34.79 |
22517.48 |
648.305 |
9 |
T2 |
T2 |
|
890 |
973 |
-82.7 |
0.915 |
|
1.039 |
1.096 |
-0.057 |
0.948 |
|
2101.50 |
178.08 |
1923.42 |
11.801 |
|
22552.43 |
34.79 |
22517.64 |
648.310 |
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.