Compare vibrational frequencies for two calculations
for Be(OH)2 (Beryllium hydroxide)
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 |
A1 |
|
3786 |
3712 |
73.8 |
1.020 |
|
1.068 |
1.068 |
0.000 |
1.000 |
|
39.39 |
57.36 |
-17.98 |
0.687 |
|
|
|
|
|
2 |
A |
A1 |
|
689 |
698 |
-9.8 |
0.986 |
|
6.557 |
5.049 |
1.508 |
1.299 |
|
4.04 |
10.49 |
-6.45 |
0.385 |
|
|
|
|
|
3 |
A |
A1 |
|
512 |
550 |
-38.6 |
0.930 |
|
1.574 |
1.902 |
-0.328 |
0.827 |
|
131.94 |
185.03 |
-53.09 |
0.713 |
|
|
|
|
|
4 |
A |
A1 |
|
288 |
262 |
25.7 |
1.098 |
|
2.984 |
2.250 |
0.734 |
1.326 |
|
76.21 |
4.77 |
71.45 |
15.982 |
|
|
|
|
|
5 |
A |
A2 |
|
184 |
230i |
414.5 |
-0.800 |
|
1.079 |
1.128 |
-0.049 |
0.957 |
|
155.46 |
0.00 |
155.46 |
|
|
|
|
|
|
6 |
B |
B1 |
|
3784 |
320 |
3463.2 |
11.806 |
|
1.068 |
7.963 |
-6.895 |
0.134 |
|
193.07 |
69.55 |
123.52 |
2.776 |
|
|
|
|
|
7 |
B |
B2 |
|
1430 |
3710 |
-2279.5 |
0.386 |
|
8.179 |
1.068 |
7.110 |
7.655 |
|
438.23 |
164.78 |
273.45 |
2.660 |
|
|
|
|
|
8 |
B |
B2 |
|
512 |
1456 |
-944.4 |
0.351 |
|
1.577 |
7.961 |
-6.383 |
0.198 |
|
455.98 |
340.32 |
115.67 |
1.340 |
|
|
|
|
|
9 |
B |
B2 |
|
273 |
416 |
-143.3 |
0.656 |
|
2.676 |
1.157 |
1.519 |
2.313 |
|
125.99 |
357.10 |
-231.10 |
0.353 |
|
|
|
|
|
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.