Compare vibrational frequencies for two calculations
for CH3OH- (Methyl alcohol anion)
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' |
|
2552 |
2566 |
-13.3 |
0.995 |
|
1.025 |
1.026 |
-0.002 |
0.999 |
|
528.65 |
579.91 |
-51.26 |
0.912 |
|
|
|
|
|
2 |
A' |
A' |
|
2461 |
2527 |
-65.9 |
0.974 |
|
1.091 |
1.093 |
-0.002 |
0.998 |
|
534.65 |
443.78 |
90.87 |
1.205 |
|
|
|
|
|
3 |
A' |
A' |
|
1486 |
1485 |
1.1 |
1.001 |
|
1.168 |
1.158 |
0.010 |
1.008 |
|
244.52 |
231.03 |
13.49 |
1.058 |
|
|
|
|
|
4 |
A' |
A' |
|
1470 |
1458 |
12.6 |
1.009 |
|
1.072 |
1.081 |
-0.010 |
0.991 |
|
47.61 |
76.78 |
-29.16 |
0.620 |
|
|
|
|
|
5 |
A' |
A' |
|
1170 |
1153 |
17.4 |
1.015 |
|
1.328 |
1.332 |
-0.003 |
0.998 |
|
5.28 |
2.72 |
2.56 |
1.939 |
|
|
|
|
|
6 |
A' |
A' |
|
1139 |
1133 |
5.8 |
1.005 |
|
6.862 |
6.741 |
0.121 |
1.018 |
|
257.74 |
248.16 |
9.59 |
1.039 |
|
|
|
|
|
7 |
A' |
A' |
|
439 |
624 |
-184.9 |
0.704 |
|
1.073 |
1.059 |
0.014 |
1.013 |
|
356.34 |
107.07 |
249.27 |
3.328 |
|
|
|
|
|
8 |
A' |
A' |
|
291 |
332 |
-40.6 |
0.878 |
|
1.159 |
1.160 |
-0.001 |
1.000 |
|
6.07 |
9.92 |
-3.85 |
0.612 |
|
|
|
|
|
9 |
A" |
A" |
|
2480 |
2510 |
-30.6 |
0.988 |
|
1.093 |
1.094 |
-0.001 |
0.999 |
|
624.27 |
530.12 |
94.15 |
1.178 |
|
|
|
|
|
10 |
A" |
A" |
|
1463 |
1444 |
18.5 |
1.013 |
|
1.070 |
1.073 |
-0.002 |
0.998 |
|
45.22 |
38.89 |
6.33 |
1.163 |
|
|
|
|
|
11 |
A" |
A" |
|
1174 |
1163 |
11.0 |
1.009 |
|
1.307 |
1.302 |
0.005 |
1.004 |
|
4.52 |
0.28 |
4.24 |
15.903 |
|
|
|
|
|
12 |
A" |
A" |
|
97 |
71 |
26.7 |
1.378 |
|
1.055 |
1.050 |
0.004 |
1.004 |
|
2.22 |
4.70 |
-2.47 |
0.473 |
|
|
|
|
|
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.