Compare vibrational frequencies for two calculations
for H2OCH3OCH3 (water dimethylether 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 |
3655 |
85.1 |
1.023 |
|
1.080 |
1.076 |
0.003 |
1.003 |
|
133.56 |
105.82 |
27.73 |
1.262 |
|
|
|
|
|
2 |
A |
A |
|
3626 |
3494 |
131.3 |
1.038 |
|
1.049 |
1.050 |
-0.002 |
0.998 |
|
185.14 |
230.85 |
-45.71 |
0.802 |
|
|
|
|
|
3 |
A |
A |
|
2987 |
3057 |
-69.9 |
0.977 |
|
1.100 |
1.102 |
-0.002 |
0.999 |
|
29.33 |
10.73 |
18.60 |
2.733 |
|
|
|
|
|
4 |
A |
A |
|
2976 |
3041 |
-65.0 |
0.979 |
|
1.100 |
1.102 |
-0.002 |
0.998 |
|
42.01 |
20.49 |
21.53 |
2.051 |
|
|
|
|
|
5 |
A |
A |
|
2912 |
2971 |
-58.5 |
0.980 |
|
1.106 |
1.108 |
-0.002 |
0.998 |
|
132.60 |
13.65 |
118.95 |
9.712 |
|
|
|
|
|
6 |
A |
A |
|
2910 |
2964 |
-54.2 |
0.982 |
|
1.107 |
1.106 |
0.000 |
1.000 |
|
15.99 |
82.40 |
-66.41 |
0.194 |
|
|
|
|
|
7 |
A |
A |
|
2870 |
2901 |
-31.1 |
0.989 |
|
1.037 |
1.035 |
0.002 |
1.002 |
|
63.02 |
45.41 |
17.61 |
1.388 |
|
|
|
|
|
8 |
A |
A |
|
2858 |
2894 |
-36.7 |
0.987 |
|
1.035 |
1.033 |
0.002 |
1.001 |
|
46.38 |
39.29 |
7.09 |
1.180 |
|
|
|
|
|
9 |
A |
A |
|
1662 |
1665 |
-2.3 |
0.999 |
|
1.079 |
1.078 |
0.001 |
1.001 |
|
97.12 |
73.47 |
23.66 |
1.322 |
|
|
|
|
|
10 |
A |
A |
|
1499 |
1488 |
10.5 |
1.007 |
|
1.091 |
1.061 |
0.030 |
1.029 |
|
0.24 |
0.96 |
-0.72 |
0.247 |
|
|
|
|
|
11 |
A |
A |
|
1484 |
1474 |
10.3 |
1.007 |
|
1.058 |
1.054 |
0.004 |
1.003 |
|
7.93 |
11.90 |
-3.98 |
0.666 |
|
|
|
|
|
12 |
A |
A |
|
1483 |
1469 |
14.4 |
1.010 |
|
1.060 |
1.055 |
0.004 |
1.004 |
|
9.06 |
13.10 |
-4.05 |
0.691 |
|
|
|
|
|
13 |
A |
A |
|
1482 |
1459 |
23.0 |
1.016 |
|
1.117 |
1.062 |
0.055 |
1.052 |
|
2.78 |
0.07 |
2.71 |
38.615 |
|
|
|
|
|
14 |
A |
A |
|
1473 |
1453 |
19.8 |
1.014 |
|
1.047 |
1.147 |
-0.100 |
0.913 |
|
0.10 |
0.63 |
-0.54 |
0.153 |
|
|
|
|
|
15 |
A |
A |
|
1449 |
1423 |
25.9 |
1.018 |
|
1.130 |
1.125 |
0.005 |
1.005 |
|
12.89 |
4.87 |
8.02 |
2.645 |
|
|
|
|
|
16 |
A |
A |
|
1263 |
1227 |
36.0 |
1.029 |
|
1.593 |
1.550 |
0.043 |
1.028 |
|
12.97 |
3.84 |
9.12 |
3.374 |
|
|
|
|
|
17 |
A |
A |
|
1205 |
1161 |
44.6 |
1.038 |
|
3.075 |
1.733 |
1.342 |
1.775 |
|
159.11 |
45.92 |
113.19 |
3.465 |
|
|
|
|
|
18 |
A |
A |
|
1183 |
1156 |
26.9 |
1.023 |
|
1.343 |
1.869 |
-0.526 |
0.719 |
|
13.05 |
54.41 |
-41.36 |
0.240 |
|
|
|
|
|
19 |
A |
A |
|
1150 |
1125 |
25.8 |
1.023 |
|
1.211 |
1.201 |
0.011 |
1.009 |
|
0.00 |
0.03 |
-0.03 |
0.100 |
|
|
|
|
|
20 |
A |
A |
|
1105 |
1080 |
25.0 |
1.023 |
|
1.687 |
1.804 |
-0.118 |
0.935 |
|
50.62 |
39.54 |
11.08 |
1.280 |
|
|
|
|
|
21 |
A |
A |
|
930 |
906 |
24.8 |
1.027 |
|
3.740 |
4.155 |
-0.415 |
0.900 |
|
56.98 |
46.33 |
10.65 |
1.230 |
|
|
|
|
|
22 |
A |
A |
|
523 |
615 |
-91.9 |
0.851 |
|
1.039 |
1.037 |
0.003 |
1.003 |
|
177.07 |
183.31 |
-6.24 |
0.966 |
|
|
|
|
|
23 |
A |
A |
|
401 |
404 |
-3.6 |
0.991 |
|
2.360 |
2.341 |
0.019 |
1.008 |
|
5.10 |
5.20 |
-0.10 |
0.981 |
|
|
|
|
|
24 |
A |
A |
|
261 |
307 |
-46.6 |
0.848 |
|
1.213 |
1.136 |
0.077 |
1.068 |
|
80.87 |
89.93 |
-9.06 |
0.899 |
|
|
|
|
|
25 |
A |
A |
|
229 |
249 |
-20.4 |
0.918 |
|
1.153 |
1.294 |
-0.141 |
0.891 |
|
40.78 |
26.33 |
14.45 |
1.549 |
|
|
|
|
|
26 |
A |
A |
|
189 |
198 |
-9.0 |
0.955 |
|
1.031 |
1.035 |
-0.004 |
0.996 |
|
0.41 |
0.50 |
-0.09 |
0.827 |
|
|
|
|
|
27 |
A |
A |
|
130 |
162 |
-31.3 |
0.806 |
|
2.907 |
3.313 |
-0.406 |
0.877 |
|
30.94 |
18.41 |
12.53 |
1.681 |
|
|
|
|
|
28 |
A |
A |
|
123 |
153 |
-30.1 |
0.804 |
|
1.262 |
1.143 |
0.119 |
1.104 |
|
99.81 |
107.97 |
-8.16 |
0.924 |
|
|
|
|
|
29 |
A |
A |
|
49 |
83 |
-34.5 |
0.587 |
|
2.828 |
2.992 |
-0.163 |
0.945 |
|
9.69 |
11.40 |
-1.71 |
0.850 |
|
|
|
|
|
30 |
A |
A |
|
28 |
23 |
4.7 |
1.205 |
|
2.330 |
2.283 |
0.047 |
1.021 |
|
2.59 |
4.13 |
-1.54 |
0.627 |
|
|
|
|
|
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.