Compare vibrational frequencies for two calculations
for H2OHCOOH (Water formic acid dimer 1)
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 |
|
3757 |
3674 |
83.1 |
1.023 |
|
1.083 |
1.081 |
0.002 |
1.002 |
|
93.76 |
79.22 |
14.54 |
1.184 |
|
|
|
|
|
2 |
A |
A |
|
3654 |
3547 |
106.7 |
1.030 |
|
1.046 |
1.046 |
0.000 |
1.000 |
|
26.42 |
21.89 |
4.53 |
1.207 |
|
|
|
|
|
3 |
A |
A |
|
3629 |
3474 |
155.2 |
1.045 |
|
1.065 |
1.064 |
0.001 |
1.001 |
|
113.57 |
74.52 |
39.04 |
1.524 |
|
|
|
|
|
4 |
A |
A |
|
3019 |
3022 |
-2.5 |
0.999 |
|
1.099 |
1.097 |
0.002 |
1.002 |
|
17.98 |
8.98 |
8.99 |
2.001 |
|
|
|
|
|
5 |
A |
A |
|
1827 |
1731 |
95.2 |
1.055 |
|
7.765 |
7.551 |
0.214 |
1.028 |
|
449.62 |
257.77 |
191.85 |
1.744 |
|
|
|
|
|
6 |
A |
A |
|
1644 |
1645 |
-0.6 |
1.000 |
|
1.081 |
1.081 |
-0.000 |
1.000 |
|
111.94 |
83.59 |
28.35 |
1.339 |
|
|
|
|
|
7 |
A |
A |
|
1393 |
1356 |
37.4 |
1.028 |
|
1.151 |
1.131 |
0.020 |
1.018 |
|
16.87 |
8.91 |
7.96 |
1.893 |
|
|
|
|
|
8 |
A |
A |
|
1280 |
1237 |
43.3 |
1.035 |
|
1.650 |
1.645 |
0.005 |
1.003 |
|
11.71 |
4.25 |
7.46 |
2.756 |
|
|
|
|
|
9 |
A |
A |
|
1134 |
1072 |
62.3 |
1.058 |
|
3.585 |
3.780 |
-0.195 |
0.948 |
|
320.40 |
289.20 |
31.20 |
1.108 |
|
|
|
|
|
10 |
A |
A |
|
1081 |
1023 |
58.2 |
1.057 |
|
1.584 |
1.501 |
0.083 |
1.055 |
|
1.20 |
3.51 |
-2.31 |
0.341 |
|
|
|
|
|
11 |
A |
A |
|
638 |
657 |
-19.1 |
0.971 |
|
1.238 |
1.274 |
-0.037 |
0.971 |
|
211.53 |
173.37 |
38.15 |
1.220 |
|
|
|
|
|
12 |
A |
A |
|
622 |
590 |
32.3 |
1.055 |
|
3.443 |
3.468 |
-0.025 |
0.993 |
|
63.52 |
49.63 |
13.89 |
1.280 |
|
|
|
|
|
13 |
A |
A |
|
340 |
431 |
-91.1 |
0.789 |
|
1.078 |
1.055 |
0.023 |
1.022 |
|
234.86 |
261.56 |
-26.70 |
0.898 |
|
|
|
|
|
14 |
A |
A |
|
194 |
214 |
-20.0 |
0.907 |
|
1.133 |
1.158 |
-0.025 |
0.978 |
|
144.87 |
124.90 |
19.97 |
1.160 |
|
|
|
|
|
15 |
A |
A |
|
121 |
164 |
-43.7 |
0.734 |
|
1.125 |
1.045 |
0.080 |
1.076 |
|
92.56 |
96.13 |
-3.58 |
0.963 |
|
|
|
|
|
16 |
A |
A |
|
107 |
138 |
-31.2 |
0.774 |
|
5.396 |
6.958 |
-1.563 |
0.775 |
|
6.91 |
0.42 |
6.49 |
16.455 |
|
|
|
|
|
17 |
A |
A |
|
79 |
103 |
-23.7 |
0.770 |
|
5.366 |
6.924 |
-1.558 |
0.775 |
|
32.30 |
15.30 |
17.00 |
2.111 |
|
|
|
|
|
18 |
A |
A |
|
58 |
73 |
-14.9 |
0.795 |
|
2.029 |
2.016 |
0.013 |
1.006 |
|
9.61 |
12.58 |
-2.97 |
0.764 |
|
|
|
|
|
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.