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 |
105.6 |
1.030 |
|
1.046 |
1.045 |
0.001 |
1.001 |
|
30.15 |
15.75 |
14.40 |
1.914 |
|
|
|
|
|
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 |
|
104.02 |
89.15 |
14.87 |
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' |
|
345 |
412 |
-67.4 |
0.836 |
|
1.102 |
1.081 |
0.021 |
1.020 |
|
95.22 |
40.27 |
54.95 |
2.365 |
|
|
|
|
|
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' |
|
122 |
136 |
-13.8 |
0.899 |
|
1.275 |
1.343 |
-0.069 |
0.949 |
|
262.39 |
262.02 |
0.37 |
1.001 |
|
|
|
|
|
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 |
|
217.41 |
162.80 |
54.61 |
1.335 |
|
|
|
|
|
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" |
|
104 |
85 |
19.1 |
1.224 |
|
1.024 |
1.018 |
0.007 |
1.006 |
|
62.58 |
47.82 |
14.76 |
1.309 |
|
|
|
|
|
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.