Compare vibrational frequencies for two calculations
for H2OO (water oxide)
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' |
|
3629 |
3439 |
189.7 |
1.055 |
|
1.045 |
1.044 |
0.001 |
1.001 |
|
103.90 |
83.07 |
20.83 |
1.251 |
|
61.01 |
58.40 |
2.61 |
1.045 |
2 |
A' |
A' |
|
1615 |
1582 |
33.0 |
1.021 |
|
1.080 |
1.076 |
0.004 |
1.004 |
|
118.46 |
105.74 |
12.72 |
1.120 |
|
4.34 |
5.64 |
-1.31 |
0.769 |
3 |
A' |
A' |
|
769 |
918 |
-149.2 |
0.837 |
|
1.148 |
1.304 |
-0.156 |
0.881 |
|
261.72 |
96.78 |
164.95 |
2.704 |
|
1.43 |
6.15 |
-4.72 |
0.232 |
4 |
A' |
A' |
|
468 |
732 |
-264.8 |
0.638 |
|
12.402 |
5.615 |
6.787 |
2.209 |
|
109.12 |
117.14 |
-8.03 |
0.931 |
|
1.78 |
9.64 |
-7.86 |
0.184 |
5 |
A" |
A" |
|
3733 |
3561 |
172.1 |
1.048 |
|
1.086 |
1.086 |
0.000 |
1.000 |
|
197.61 |
180.74 |
16.87 |
1.093 |
|
32.37 |
29.50 |
2.88 |
1.097 |
6 |
A" |
A" |
|
794 |
897 |
-102.7 |
0.885 |
|
1.082 |
1.085 |
-0.003 |
0.997 |
|
4.04 |
0.75 |
3.29 |
5.380 |
|
4.82 |
6.63 |
-1.81 |
0.727 |
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.