Compare vibrational frequencies for two calculations
for SiCl3CH3 (methyltrichlorosilane)
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 |
A1 |
A1 |
|
2883 |
2932 |
-48.4 |
0.984 |
|
1.035 |
1.035 |
0.000 |
1.000 |
|
0.43 |
0.78 |
-0.34 |
0.559 |
|
|
|
|
|
2 |
A1 |
A1 |
|
1319 |
1299 |
20.1 |
1.015 |
|
1.237 |
1.246 |
-0.010 |
0.992 |
|
25.02 |
31.55 |
-6.53 |
0.793 |
|
|
|
|
|
3 |
A1 |
A1 |
|
711 |
735 |
-24.7 |
0.966 |
|
5.439 |
5.232 |
0.207 |
1.040 |
|
84.81 |
80.20 |
4.61 |
1.057 |
|
|
|
|
|
4 |
A1 |
A1 |
|
425 |
436 |
-11.3 |
0.974 |
|
12.991 |
13.075 |
-0.084 |
0.994 |
|
26.29 |
21.39 |
4.90 |
1.229 |
|
|
|
|
|
5 |
A1 |
A1 |
|
225 |
226 |
-1.6 |
0.993 |
|
14.139 |
14.271 |
-0.132 |
0.991 |
|
19.53 |
15.49 |
4.05 |
1.261 |
|
|
|
|
|
6 |
A2 |
A2 |
|
158 |
186 |
-28.7 |
0.846 |
|
1.016 |
1.016 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
7 |
E |
E |
|
2958 |
3029 |
-71.0 |
0.977 |
|
1.102 |
1.102 |
0.000 |
1.000 |
|
3.12 |
0.25 |
2.87 |
12.346 |
|
|
|
|
|
8 |
E |
E |
|
2958 |
3029 |
-71.0 |
0.977 |
|
1.102 |
1.102 |
0.000 |
1.000 |
|
3.12 |
0.25 |
2.87 |
12.346 |
|
|
|
|
|
9 |
E |
E |
|
1431 |
1425 |
5.4 |
1.004 |
|
1.049 |
1.049 |
-0.000 |
1.000 |
|
4.33 |
4.87 |
-0.55 |
0.888 |
|
|
|
|
|
10 |
E |
E |
|
1431 |
1425 |
5.4 |
1.004 |
|
1.049 |
1.049 |
-0.000 |
1.000 |
|
4.33 |
4.87 |
-0.55 |
0.888 |
|
|
|
|
|
11 |
E |
E |
|
819 |
825 |
-6.2 |
0.992 |
|
1.361 |
1.381 |
-0.020 |
0.985 |
|
96.53 |
98.89 |
-2.36 |
0.976 |
|
|
|
|
|
12 |
E |
E |
|
819 |
825 |
-6.2 |
0.992 |
|
1.361 |
1.381 |
-0.020 |
0.985 |
|
96.53 |
98.89 |
-2.36 |
0.976 |
|
|
|
|
|
13 |
E |
E |
|
554 |
573 |
-19.6 |
0.966 |
|
12.169 |
10.940 |
1.229 |
1.112 |
|
191.95 |
161.81 |
30.14 |
1.186 |
|
|
|
|
|
14 |
E |
E |
|
554 |
573 |
-19.6 |
0.966 |
|
12.170 |
10.940 |
1.229 |
1.112 |
|
191.95 |
161.81 |
30.14 |
1.186 |
|
|
|
|
|
15 |
E |
E |
|
211 |
212 |
-1.0 |
0.995 |
|
4.884 |
4.902 |
-0.018 |
0.996 |
|
6.53 |
4.73 |
1.81 |
1.382 |
|
|
|
|
|
16 |
E |
E |
|
211 |
212 |
-1.0 |
0.995 |
|
4.884 |
4.902 |
-0.018 |
0.996 |
|
6.53 |
4.73 |
1.81 |
1.382 |
|
|
|
|
|
17 |
E |
E |
|
150 |
150 |
0.8 |
1.006 |
|
7.375 |
7.222 |
0.153 |
1.021 |
|
0.74 |
0.65 |
0.09 |
1.131 |
|
|
|
|
|
18 |
E |
E |
|
150 |
150 |
0.8 |
1.006 |
|
7.375 |
7.222 |
0.153 |
1.021 |
|
0.74 |
0.65 |
0.09 |
1.131 |
|
|
|
|
|
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.