Compare vibrational frequencies for two calculations
for Si2H4 (Disilene)
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 |
Ag |
Ag |
|
2182 |
2209 |
-27.3 |
0.988 |
|
1.029 |
1.029 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
331.50 |
327.42 |
4.08 |
1.012 |
2 |
Ag |
Ag |
|
930 |
921 |
8.6 |
1.009 |
|
1.089 |
1.090 |
-0.001 |
0.999 |
|
0.00 |
0.00 |
0.00 |
|
|
18.49 |
22.03 |
-3.54 |
0.839 |
3 |
Ag |
Ag |
|
574 |
567 |
7.3 |
1.013 |
|
7.709 |
7.626 |
0.083 |
1.011 |
|
0.00 |
0.00 |
0.00 |
|
|
149.66 |
42.48 |
107.17 |
3.523 |
4 |
Au |
Au |
|
528 |
525 |
3.6 |
1.007 |
|
1.008 |
1.008 |
0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
0.00 |
0.00 |
0.00 |
|
5 |
B1u |
B1u |
|
2172 |
2203 |
-31.0 |
0.986 |
|
1.026 |
1.026 |
0.000 |
1.000 |
|
161.40 |
84.85 |
76.54 |
1.902 |
|
0.00 |
0.00 |
0.00 |
|
6 |
B1u |
B1u |
|
853 |
845 |
7.8 |
1.009 |
|
1.057 |
1.058 |
-0.000 |
1.000 |
|
124.12 |
134.81 |
-10.69 |
0.921 |
|
0.00 |
0.00 |
0.00 |
|
7 |
B2g |
B2g |
|
90i |
245i |
155.6 |
0.366 |
|
1.218 |
1.216 |
0.001 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
125.90 |
50.15 |
75.75 |
2.510 |
8 |
B2u |
B2u |
|
2198 |
2239 |
-40.8 |
0.982 |
|
1.057 |
1.058 |
-0.000 |
1.000 |
|
253.18 |
165.96 |
87.22 |
1.526 |
|
0.00 |
0.00 |
0.00 |
|
9 |
B2u |
B2u |
|
354 |
339 |
15.1 |
1.044 |
|
1.026 |
1.026 |
0.000 |
1.000 |
|
29.82 |
18.20 |
11.62 |
1.638 |
|
0.00 |
0.00 |
0.00 |
|
10 |
B3g |
B3g |
|
2190 |
2230 |
-40.4 |
0.982 |
|
1.055 |
1.056 |
-0.001 |
0.999 |
|
0.00 |
0.00 |
0.00 |
|
|
186.22 |
167.09 |
19.13 |
1.114 |
11 |
B3g |
B3g |
|
584 |
575 |
9.6 |
1.017 |
|
1.239 |
1.237 |
0.002 |
1.002 |
|
0.00 |
0.00 |
0.00 |
|
|
8.03 |
9.01 |
-0.98 |
0.891 |
12 |
B3u |
B3u |
|
560 |
497 |
62.7 |
1.126 |
|
1.078 |
1.078 |
0.000 |
1.000 |
|
10.23 |
1.58 |
8.65 |
6.477 |
|
0.00 |
0.00 |
0.00 |
|
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.