Compare vibrational frequencies for two calculations
for SiH5+ (Silane, protonated)
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' |
|
3933 |
3930 |
2.9 |
1.001 |
|
1.008 |
1.008 |
-0.000 |
1.000 |
|
150.03 |
141.77 |
8.26 |
1.058 |
|
132.17 |
|
|
|
2 |
A' |
A' |
|
2302 |
2332 |
-30.7 |
0.987 |
|
1.060 |
1.059 |
0.000 |
1.000 |
|
14.26 |
5.86 |
8.40 |
2.434 |
|
48.04 |
|
|
|
3 |
A' |
A' |
|
2248 |
2272 |
-23.9 |
0.989 |
|
1.009 |
1.009 |
-0.000 |
1.000 |
|
0.80 |
0.81 |
-0.01 |
0.983 |
|
236.22 |
|
|
|
4 |
A' |
A' |
|
907 |
984 |
-76.3 |
0.922 |
|
1.050 |
1.010 |
0.040 |
1.039 |
|
97.60 |
56.36 |
41.24 |
1.732 |
|
14.94 |
|
|
|
5 |
A' |
A' |
|
857 |
903 |
-45.8 |
0.949 |
|
1.053 |
1.047 |
0.005 |
1.005 |
|
117.93 |
59.91 |
58.03 |
1.969 |
|
4.19 |
|
|
|
6 |
A' |
A' |
|
853 |
868 |
-14.9 |
0.983 |
|
1.016 |
1.034 |
-0.018 |
0.983 |
|
70.99 |
48.27 |
22.72 |
1.471 |
|
27.11 |
|
|
|
7 |
A' |
A' |
|
606 |
694 |
-88.4 |
0.873 |
|
1.036 |
1.123 |
-0.087 |
0.923 |
|
8.37 |
172.58 |
-164.21 |
0.048 |
|
10.93 |
|
|
|
8 |
A' |
A' |
|
514 |
644 |
-130.6 |
0.797 |
|
1.117 |
1.060 |
0.057 |
1.053 |
|
191.57 |
31.09 |
160.48 |
6.162 |
|
0.98 |
|
|
|
9 |
A" |
A" |
|
2306 |
2339 |
-33.7 |
0.986 |
|
1.060 |
1.060 |
0.000 |
1.000 |
|
19.63 |
9.38 |
10.26 |
2.094 |
|
42.67 |
|
|
|
10 |
A" |
A" |
|
906 |
900 |
5.6 |
1.006 |
|
1.052 |
1.050 |
0.003 |
1.003 |
|
99.36 |
68.41 |
30.95 |
1.452 |
|
15.82 |
|
|
|
11 |
A" |
A" |
|
603 |
658 |
-55.1 |
0.916 |
|
1.034 |
1.038 |
-0.004 |
0.996 |
|
3.59 |
4.27 |
-0.68 |
0.841 |
|
19.53 |
|
|
|
12 |
A" |
A" |
|
40 |
57 |
-17.1 |
0.701 |
|
1.008 |
1.009 |
-0.000 |
1.000 |
|
0.10 |
0.04 |
0.06 |
2.448 |
|
23.02 |
|
|
|
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.