Compare vibrational frequencies for two calculations
for CH3F+ (methyl fluoride cation)
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' |
|
3080 |
3114 |
-34.3 |
0.989 |
|
1.101 |
1.104 |
-0.003 |
0.997 |
|
31.68 |
35.34 |
-3.66 |
0.896 |
|
38.32 |
110.87 |
-72.55 |
0.346 |
2 |
A' |
A' |
|
2374 |
2517 |
-142.4 |
0.943 |
|
1.106 |
1.061 |
0.045 |
1.042 |
|
63.04 |
127.44 |
-64.40 |
0.495 |
|
97.00 |
9358.43 |
-9261.43 |
0.010 |
3 |
A' |
A' |
|
1447 |
1412 |
35.0 |
1.025 |
|
1.848 |
1.211 |
0.637 |
1.526 |
|
49.34 |
15.50 |
33.84 |
3.183 |
|
8.29 |
247.97 |
-239.68 |
0.033 |
4 |
A' |
A' |
|
1320 |
1282 |
38.4 |
1.030 |
|
1.949 |
1.575 |
0.374 |
1.237 |
|
112.30 |
47.34 |
64.97 |
2.372 |
|
32.73 |
2968.46 |
-2935.72 |
0.011 |
5 |
A' |
A' |
|
1030 |
1059 |
-28.3 |
0.973 |
|
1.338 |
1.306 |
0.033 |
1.025 |
|
29.00 |
10.70 |
18.31 |
2.711 |
|
6.15 |
214.54 |
-208.39 |
0.029 |
6 |
A' |
A' |
|
1002 |
893 |
109.6 |
1.123 |
|
1.051 |
1.947 |
-0.896 |
0.540 |
|
208.46 |
126.01 |
82.45 |
1.654 |
|
54.53 |
8733.49 |
-8678.96 |
0.006 |
7 |
A" |
A" |
|
1837 |
2244 |
-407.3 |
0.818 |
|
1.011 |
1.032 |
-0.021 |
0.980 |
|
244.10 |
271.12 |
-27.02 |
0.900 |
|
63.08 |
48.56 |
14.52 |
1.299 |
8 |
A" |
A" |
|
947 |
996 |
-48.5 |
0.951 |
|
1.034 |
1.021 |
0.014 |
1.014 |
|
10.06 |
44.41 |
-34.35 |
0.227 |
|
13.44 |
13.31 |
0.13 |
1.010 |
9 |
A" |
A" |
|
424 |
584 |
-160.2 |
0.726 |
|
1.448 |
1.419 |
0.029 |
1.020 |
|
255.92 |
171.90 |
84.02 |
1.489 |
|
3.99 |
0.33 |
3.66 |
12.092 |
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.