Compare vibrational frequencies for two calculations
for NH3- (Ammonia anion)
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 |
|
2466 |
2481 |
-15.0 |
0.994 |
|
1.053 |
1.051 |
0.002 |
1.002 |
|
11.94 |
10.48 |
1.47 |
1.140 |
|
|
|
|
|
2 |
A1 |
A1 |
|
1006 |
1030 |
-24.5 |
0.976 |
|
1.148 |
1.150 |
-0.002 |
0.998 |
|
72.16 |
78.66 |
-6.51 |
0.917 |
|
|
|
|
|
3 |
E |
E |
|
1822 |
2125 |
-303.1 |
0.857 |
|
1.121 |
1.105 |
0.016 |
1.015 |
|
6101.59 |
2168.70 |
3932.89 |
2.813 |
|
|
|
|
|
4 |
E |
E |
|
1822 |
2125 |
-303.1 |
0.857 |
|
1.121 |
1.105 |
0.016 |
1.015 |
|
6101.59 |
2168.70 |
3932.89 |
2.813 |
|
|
|
|
|
5 |
E |
E |
|
1319 |
1307 |
12.1 |
1.009 |
|
1.024 |
1.035 |
-0.011 |
0.990 |
|
239.30 |
4.93 |
234.37 |
48.535 |
|
|
|
|
|
6 |
E |
E |
|
1319 |
1307 |
12.1 |
1.009 |
|
1.024 |
1.035 |
-0.011 |
0.990 |
|
239.30 |
4.93 |
234.37 |
48.535 |
|
|
|
|
|
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.