Compare vibrational frequencies for two calculations
for SiH3NH2 (Silane, amino)
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' |
|
3411 |
3402 |
8.9 |
1.003 |
|
1.050 |
1.050 |
0.000 |
1.000 |
|
24.28 |
24.57 |
-0.30 |
0.988 |
|
100.71 |
103.35 |
-2.63 |
0.975 |
2 |
A' |
A' |
|
2146 |
2187 |
-41.9 |
0.981 |
|
1.022 |
1.026 |
-0.004 |
0.996 |
|
110.37 |
99.65 |
10.72 |
1.108 |
|
168.05 |
144.78 |
23.28 |
1.161 |
3 |
A' |
A' |
|
2097 |
2140 |
-43.1 |
0.980 |
|
1.047 |
1.043 |
0.003 |
1.003 |
|
309.23 |
234.98 |
74.26 |
1.316 |
|
86.79 |
106.27 |
-19.48 |
0.817 |
4 |
A' |
A' |
|
1585 |
1566 |
19.4 |
1.012 |
|
1.109 |
1.107 |
0.002 |
1.002 |
|
61.12 |
50.82 |
10.30 |
1.203 |
|
4.06 |
5.07 |
-1.01 |
0.800 |
5 |
A' |
A' |
|
983 |
984 |
-0.5 |
0.999 |
|
1.099 |
1.107 |
-0.008 |
0.993 |
|
342.14 |
283.48 |
58.66 |
1.207 |
|
20.08 |
21.06 |
-0.98 |
0.953 |
6 |
A' |
A' |
|
915 |
906 |
8.3 |
1.009 |
|
1.087 |
1.101 |
-0.014 |
0.987 |
|
171.12 |
133.90 |
37.22 |
1.278 |
|
19.93 |
19.82 |
0.11 |
1.006 |
7 |
A' |
A' |
|
792 |
803 |
-10.9 |
0.986 |
|
4.459 |
3.855 |
0.604 |
1.157 |
|
48.48 |
26.78 |
21.70 |
1.810 |
|
8.38 |
10.63 |
-2.25 |
0.788 |
8 |
A' |
A' |
|
694 |
689 |
4.9 |
1.007 |
|
1.194 |
1.212 |
-0.018 |
0.985 |
|
99.35 |
75.23 |
24.12 |
1.321 |
|
14.92 |
19.35 |
-4.43 |
0.771 |
9 |
A' |
A' |
|
365 |
424 |
-58.7 |
0.862 |
|
1.201 |
1.208 |
-0.007 |
0.995 |
|
280.40 |
260.92 |
19.49 |
1.075 |
|
2.15 |
2.73 |
-0.58 |
0.788 |
10 |
A" |
A" |
|
3496 |
3501 |
-5.3 |
0.998 |
|
1.096 |
1.095 |
0.001 |
1.001 |
|
29.04 |
26.45 |
2.59 |
1.098 |
|
69.24 |
62.67 |
6.57 |
1.105 |
11 |
A" |
A" |
|
2139 |
2195 |
-55.9 |
0.975 |
|
1.052 |
1.053 |
-0.001 |
0.999 |
|
270.27 |
202.29 |
67.98 |
1.336 |
|
64.61 |
63.23 |
1.38 |
1.022 |
12 |
A" |
A" |
|
972 |
973 |
-1.3 |
0.999 |
|
1.052 |
1.045 |
0.006 |
1.006 |
|
127.00 |
88.05 |
38.95 |
1.442 |
|
23.61 |
25.22 |
-1.61 |
0.936 |
13 |
A" |
A" |
|
898 |
910 |
-12.2 |
0.987 |
|
1.269 |
1.262 |
0.007 |
1.006 |
|
86.58 |
70.28 |
16.30 |
1.232 |
|
5.02 |
5.16 |
-0.15 |
0.972 |
14 |
A" |
A" |
|
606 |
617 |
-10.2 |
0.983 |
|
1.041 |
1.045 |
-0.005 |
0.996 |
|
34.70 |
34.73 |
-0.03 |
0.999 |
|
3.04 |
3.13 |
-0.09 |
0.971 |
15 |
A" |
A" |
|
156 |
184 |
-28.0 |
0.847 |
|
1.015 |
1.018 |
-0.003 |
0.997 |
|
12.59 |
15.31 |
-2.72 |
0.822 |
|
1.39 |
1.03 |
0.36 |
1.355 |
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.