Compare vibrational frequencies for two calculations
for H2ONH3 (Water Ammonia Dimer)
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' |
|
3729 |
3651 |
78.5 |
1.021 |
|
1.075 |
1.072 |
0.003 |
1.003 |
|
82.53 |
60.48 |
22.04 |
1.364 |
|
|
|
|
|
2 |
A' |
A' |
|
3564 |
3451 |
113.6 |
1.033 |
|
1.054 |
1.090 |
-0.036 |
0.967 |
|
315.89 |
7.03 |
308.87 |
44.964 |
|
|
|
|
|
3 |
A' |
A' |
|
3436 |
3417 |
18.4 |
1.005 |
|
1.091 |
1.055 |
0.036 |
1.034 |
|
5.14 |
391.76 |
-386.62 |
0.013 |
|
|
|
|
|
4 |
A' |
A' |
|
3318 |
3307 |
11.3 |
1.003 |
|
1.027 |
1.027 |
0.000 |
1.000 |
|
3.58 |
7.03 |
-3.44 |
0.510 |
|
|
|
|
|
5 |
A' |
A' |
|
1678 |
1686 |
-7.9 |
0.995 |
|
1.076 |
1.075 |
0.001 |
1.001 |
|
94.50 |
75.56 |
18.94 |
1.251 |
|
|
|
|
|
6 |
A' |
A' |
|
1659 |
1650 |
8.7 |
1.005 |
|
1.066 |
1.065 |
0.001 |
1.001 |
|
34.00 |
31.92 |
2.08 |
1.065 |
|
|
|
|
|
7 |
A' |
A' |
|
1126 |
1130 |
-3.9 |
0.997 |
|
1.183 |
1.185 |
-0.002 |
0.998 |
|
204.87 |
166.85 |
38.02 |
1.228 |
|
|
|
|
|
8 |
A' |
A' |
|
383 |
435 |
-52.6 |
0.879 |
|
1.074 |
1.077 |
-0.004 |
0.997 |
|
124.69 |
117.06 |
7.63 |
1.065 |
|
|
|
|
|
9 |
A' |
A' |
|
166 |
198 |
-31.5 |
0.841 |
|
2.616 |
3.247 |
-0.631 |
0.806 |
|
19.89 |
14.53 |
5.36 |
1.369 |
|
|
|
|
|
10 |
A' |
A' |
|
144 |
162 |
-18.0 |
0.889 |
|
1.306 |
1.204 |
0.102 |
1.084 |
|
46.77 |
52.74 |
-5.97 |
0.887 |
|
|
|
|
|
11 |
A" |
A" |
|
3436 |
3451 |
-15.1 |
0.996 |
|
1.091 |
1.090 |
0.001 |
1.001 |
|
6.11 |
7.86 |
-1.75 |
0.778 |
|
|
|
|
|
12 |
A" |
A" |
|
1656 |
1647 |
9.7 |
1.006 |
|
1.065 |
1.063 |
0.001 |
1.001 |
|
25.11 |
23.87 |
1.24 |
1.052 |
|
|
|
|
|
13 |
A" |
A" |
|
605 |
680 |
-75.1 |
0.890 |
|
1.054 |
1.054 |
-0.000 |
1.000 |
|
246.16 |
215.05 |
31.11 |
1.145 |
|
|
|
|
|
14 |
A" |
A" |
|
138 |
148 |
-10.1 |
0.932 |
|
1.061 |
1.065 |
-0.004 |
0.996 |
|
45.08 |
46.38 |
-1.30 |
0.972 |
|
|
|
|
|
15 |
A" |
A" |
|
17 |
28i |
44.5 |
-0.605 |
|
1.081 |
1.083 |
-0.002 |
0.998 |
|
85.49 |
77.61 |
7.88 |
1.102 |
|
|
|
|
|
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.