Compare vibrational frequencies for two calculations
for HNCCNH (Ethenediimine)
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 |
Ag |
Ag |
|
3301 |
3226 |
74.7 |
1.023 |
|
1.076 |
1.077 |
-0.001 |
0.999 |
|
0.00 |
0.00 |
0.00 |
|
|
626.47 |
585.74 |
40.73 |
1.070 |
2 |
Ag |
Ag |
|
2196 |
1940 |
255.8 |
1.132 |
|
11.436 |
10.830 |
0.606 |
1.056 |
|
0.00 |
0.00 |
0.00 |
|
|
84.27 |
4.72 |
79.55 |
17.865 |
3 |
Ag |
Ag |
|
1158 |
1123 |
34.6 |
1.031 |
|
1.337 |
1.368 |
-0.031 |
0.977 |
|
0.00 |
0.00 |
0.00 |
|
|
15.51 |
36.88 |
-21.38 |
0.420 |
4 |
Ag |
Ag |
|
907 |
877 |
30.8 |
1.035 |
|
4.905 |
4.539 |
0.366 |
1.081 |
|
0.00 |
0.00 |
0.00 |
|
|
48.12 |
22.89 |
25.23 |
2.102 |
5 |
Ag |
Ag |
|
288 |
340 |
-51.8 |
0.848 |
|
6.400 |
6.724 |
-0.324 |
0.952 |
|
0.00 |
0.00 |
0.00 |
|
|
6.20 |
3.72 |
2.48 |
1.668 |
6 |
Au |
Au |
|
949 |
906 |
43.5 |
1.048 |
|
1.139 |
1.143 |
-0.004 |
0.997 |
|
177.30 |
144.79 |
32.51 |
1.225 |
|
0.00 |
0.00 |
0.00 |
|
7 |
Au |
Au |
|
247 |
234 |
13.0 |
1.055 |
|
6.328 |
6.223 |
0.105 |
1.017 |
|
0.97 |
0.00 |
0.97 |
9748.000 |
|
0.00 |
0.00 |
0.00 |
|
8 |
Bg |
Bg |
|
631 |
682 |
-51.3 |
0.925 |
|
5.054 |
2.130 |
2.924 |
2.372 |
|
0.00 |
0.00 |
0.00 |
|
|
15.48 |
8.71 |
6.77 |
1.778 |
9 |
Bu |
Bu |
|
3302 |
3227 |
75.6 |
1.023 |
|
1.076 |
1.076 |
0.001 |
1.001 |
|
19.33 |
9.02 |
10.31 |
2.144 |
|
0.00 |
0.00 |
0.00 |
|
10 |
Bu |
Bu |
|
1716 |
1625 |
90.8 |
1.056 |
|
9.503 |
7.809 |
1.694 |
1.217 |
|
315.10 |
78.83 |
236.27 |
3.997 |
|
0.00 |
0.00 |
0.00 |
|
11 |
Bu |
Bu |
|
1147 |
1064 |
83.3 |
1.078 |
|
1.246 |
1.244 |
0.003 |
1.002 |
|
406.28 |
459.92 |
-53.64 |
0.883 |
|
0.00 |
0.00 |
0.00 |
|
12 |
Bu |
Bu |
|
281 |
270 |
11.1 |
1.041 |
|
4.253 |
4.760 |
-0.507 |
0.893 |
|
11.74 |
6.89 |
4.85 |
1.704 |
|
0.00 |
0.00 |
0.00 |
|
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.