Compare vibrational frequencies for two calculations
for H2OH2O (water dimer)
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' |
|
3740 |
3662 |
77.6 |
1.021 |
|
1.079 |
1.076 |
0.003 |
1.003 |
|
113.23 |
88.95 |
24.28 |
1.273 |
|
|
|
|
|
| 2 |
A' |
A' |
|
3653 |
3547 |
105.9 |
1.030 |
|
1.046 |
1.045 |
0.001 |
1.001 |
|
30.20 |
15.75 |
14.44 |
1.917 |
|
|
|
|
|
| 3 |
A' |
A' |
|
3620 |
3496 |
124.0 |
1.035 |
|
1.049 |
1.051 |
-0.001 |
0.999 |
|
185.05 |
216.76 |
-31.70 |
0.854 |
|
|
|
|
|
| 4 |
A' |
A' |
|
1665 |
1666 |
-1.6 |
0.999 |
|
1.078 |
1.078 |
0.000 |
1.000 |
|
104.03 |
89.15 |
14.89 |
1.167 |
|
|
|
|
|
| 5 |
A' |
A' |
|
1639 |
1634 |
5.2 |
1.003 |
|
1.082 |
1.082 |
0.000 |
1.000 |
|
114.69 |
87.56 |
27.14 |
1.310 |
|
|
|
|
|
| 6 |
A' |
A' |
|
344 |
412 |
-67.6 |
0.836 |
|
1.102 |
1.081 |
0.021 |
1.020 |
|
94.95 |
40.27 |
54.68 |
2.358 |
|
|
|
|
|
| 7 |
A' |
A' |
|
163 |
202 |
-38.7 |
0.808 |
|
3.492 |
3.129 |
0.363 |
1.116 |
|
116.84 |
171.24 |
-54.40 |
0.682 |
|
|
|
|
|
| 8 |
A' |
A' |
|
121 |
136 |
-14.7 |
0.892 |
|
1.261 |
1.343 |
-0.082 |
0.939 |
|
267.51 |
262.02 |
5.50 |
1.021 |
|
|
|
|
|
| 9 |
A" |
A" |
|
3755 |
3672 |
83.4 |
1.023 |
|
1.083 |
1.081 |
0.002 |
1.001 |
|
89.95 |
67.57 |
22.38 |
1.331 |
|
|
|
|
|
| 10 |
A" |
A" |
|
556 |
637 |
-81.0 |
0.873 |
|
1.046 |
1.042 |
0.005 |
1.004 |
|
217.23 |
162.80 |
54.43 |
1.334 |
|
|
|
|
|
| 11 |
A" |
A" |
|
127 |
150 |
-23.0 |
0.847 |
|
1.068 |
1.072 |
-0.003 |
0.997 |
|
157.19 |
186.08 |
-28.89 |
0.845 |
|
|
|
|
|
| 12 |
A" |
A" |
|
103 |
85 |
18.1 |
1.212 |
|
1.024 |
1.018 |
0.007 |
1.006 |
|
60.70 |
47.82 |
12.88 |
1.269 |
|
|
|
|
|
| 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.