Compare vibrational frequencies for two calculations
for HN3+ (Hydrazoic acid cation)
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' |
|
3208 |
3271 |
-62.5 |
0.981 |
|
1.076 |
13.350 |
-12.274 |
0.081 |
|
186.62 |
47.29 |
139.32 |
3.946 |
|
68.88 |
293.23 |
-224.35 |
0.235 |
2 |
A' |
A' |
|
1903 |
3161 |
-1258.4 |
0.602 |
|
12.050 |
1.078 |
10.971 |
11.174 |
|
0.71 |
172.20 |
-171.49 |
0.004 |
|
32.47 |
88.98 |
-56.51 |
0.365 |
3 |
A' |
A' |
|
1280 |
1265 |
15.3 |
1.012 |
|
1.198 |
1.205 |
-0.007 |
0.995 |
|
98.84 |
86.91 |
11.93 |
1.137 |
|
7.86 |
8.87 |
-1.00 |
0.887 |
4 |
A' |
A' |
|
775 |
686 |
89.2 |
1.130 |
|
12.393 |
12.458 |
-0.065 |
0.995 |
|
7.76 |
5.02 |
2.74 |
1.547 |
|
1.37 |
4.08 |
-2.71 |
0.335 |
5 |
A' |
A' |
|
407 |
476 |
-69.2 |
0.855 |
|
6.334 |
5.760 |
0.574 |
1.100 |
|
16.50 |
26.56 |
-10.06 |
0.621 |
|
1.18 |
1.27 |
-0.10 |
0.922 |
6 |
A" |
A" |
|
383 |
446 |
-62.8 |
0.859 |
|
6.600 |
6.209 |
0.391 |
1.063 |
|
1.91 |
3.97 |
-2.06 |
0.481 |
|
0.51 |
0.89 |
-0.38 |
0.575 |
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.