Compare vibrational frequencies for two calculations
for SCl4 (Sulfur tetrachloride)
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 |
|
510 |
484 |
26.0 |
1.054 |
|
33.311 |
33.298 |
0.013 |
1.000 |
|
24.12 |
33.83 |
-9.71 |
0.713 |
|
26.10 |
11.25 |
14.86 |
2.321 |
2 |
A1 |
A1 |
|
255 |
233 |
21.9 |
1.094 |
|
34.268 |
34.227 |
0.042 |
1.001 |
|
8.92 |
4.99 |
3.93 |
1.788 |
|
81.37 |
28.96 |
52.40 |
2.809 |
3 |
A1 |
A1 |
|
236 |
213 |
23.5 |
1.110 |
|
34.823 |
34.926 |
-0.103 |
0.997 |
|
0.10 |
0.09 |
0.01 |
1.082 |
|
115.63 |
59.13 |
56.50 |
1.955 |
4 |
A1 |
A1 |
|
113 |
95 |
18.2 |
1.191 |
|
34.902 |
34.857 |
0.045 |
1.001 |
|
5.12 |
3.56 |
1.56 |
1.438 |
|
3.68 |
2.72 |
0.96 |
1.355 |
5 |
A2 |
A2 |
|
202 |
177 |
24.5 |
1.138 |
|
34.969 |
34.969 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
7.78 |
8.46 |
-0.68 |
0.920 |
6 |
B1 |
B1 |
|
266 |
363 |
-96.6 |
0.734 |
|
33.174 |
32.617 |
0.557 |
1.017 |
|
389.63 |
389.85 |
-0.21 |
0.999 |
|
3.22 |
5.92 |
-2.70 |
0.544 |
7 |
B1 |
B1 |
|
200 |
213 |
-12.7 |
0.940 |
|
34.255 |
34.863 |
-0.608 |
0.983 |
|
614.18 |
8.36 |
605.82 |
73.425 |
|
2.52 |
7.89 |
-5.37 |
0.319 |
8 |
B2 |
B2 |
|
537 |
495 |
41.3 |
1.083 |
|
33.113 |
33.094 |
0.019 |
1.001 |
|
56.16 |
92.92 |
-36.76 |
0.604 |
|
18.37 |
8.07 |
10.30 |
2.276 |
9 |
B2 |
B2 |
|
168 |
140 |
27.9 |
1.199 |
|
34.355 |
34.365 |
-0.010 |
1.000 |
|
7.55 |
4.39 |
3.16 |
1.718 |
|
1.52 |
2.12 |
-0.60 |
0.719 |
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.