Compare vibrational frequencies for two calculations
for SSCl2 (Thiothionyl chloride)
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' |
|
563 |
730 |
-166.9 |
0.771 |
|
32.001 |
31.974 |
0.027 |
1.001 |
|
157.21 |
161.09 |
-3.88 |
0.976 |
|
5.41 |
59.03 |
-53.62 |
0.092 |
2 |
A' |
A' |
|
425 |
338 |
86.5 |
1.256 |
|
33.175 |
32.807 |
0.368 |
1.011 |
|
154.18 |
122.27 |
31.90 |
1.261 |
|
98.82 |
17.46 |
81.36 |
5.660 |
3 |
A' |
A' |
|
262 |
229 |
32.6 |
1.142 |
|
33.164 |
33.254 |
-0.090 |
0.997 |
|
8.65 |
35.02 |
-26.37 |
0.247 |
|
24.52 |
33.11 |
-8.59 |
0.741 |
4 |
A' |
A' |
|
195 |
150 |
45.1 |
1.301 |
|
34.224 |
34.523 |
-0.298 |
0.991 |
|
2.16 |
0.37 |
1.79 |
5.904 |
|
7.43 |
9.26 |
-1.82 |
0.803 |
5 |
A" |
A" |
|
430 |
298 |
131.9 |
1.442 |
|
32.972 |
32.665 |
0.307 |
1.009 |
|
141.23 |
139.33 |
1.90 |
1.014 |
|
70.15 |
19.65 |
50.49 |
3.569 |
6 |
A" |
A" |
|
186 |
158 |
28.0 |
1.177 |
|
33.490 |
33.763 |
-0.273 |
0.992 |
|
1.28 |
21.77 |
-20.49 |
0.059 |
|
28.63 |
28.15 |
0.48 |
1.017 |
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.