Compare vibrational frequencies for two calculations
for N2H4+ (hydrazine cation)
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 |
|
3380 |
3360 |
20.4 |
1.006 |
|
1.058 |
1.054 |
0.003 |
1.003 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
2 |
Ag |
Ag |
|
1687 |
1637 |
50.0 |
1.031 |
|
1.323 |
1.191 |
0.133 |
1.111 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
3 |
Ag |
Ag |
|
1408 |
1361 |
47.0 |
1.035 |
|
2.819 |
3.731 |
-0.911 |
0.756 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
4 |
Ag |
Ag |
|
264 |
420 |
-156.1 |
0.628 |
|
1.414 |
1.408 |
0.006 |
1.004 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
5 |
Au |
Au |
|
3499 |
3487 |
11.9 |
1.003 |
|
1.109 |
1.109 |
0.000 |
1.000 |
|
468.75 |
428.83 |
39.92 |
1.093 |
|
|
|
|
|
6 |
Au |
Au |
|
1012 |
1009 |
2.9 |
1.003 |
|
1.032 |
1.030 |
0.002 |
1.002 |
|
15.90 |
14.41 |
1.48 |
1.103 |
|
|
|
|
|
7 |
Au |
Au |
|
604 |
578 |
25.6 |
1.044 |
|
1.010 |
1.012 |
-0.002 |
0.998 |
|
8.41 |
19.96 |
-11.55 |
0.421 |
|
|
|
|
|
8 |
Bg |
Bg |
|
3484 |
3472 |
12.2 |
1.004 |
|
1.121 |
1.118 |
0.002 |
1.002 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
9 |
Bg |
Bg |
|
1374 |
1353 |
22.0 |
1.016 |
|
1.400 |
1.387 |
0.013 |
1.010 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
10 |
Bu |
Bu |
|
3350 |
3349 |
0.9 |
1.000 |
|
1.041 |
1.041 |
0.000 |
1.000 |
|
438.97 |
196.94 |
242.03 |
2.229 |
|
|
|
|
|
11 |
Bu |
Bu |
|
1587 |
1560 |
27.2 |
1.017 |
|
1.101 |
1.102 |
-0.000 |
1.000 |
|
164.71 |
117.72 |
46.99 |
1.399 |
|
|
|
|
|
12 |
Bu |
Bu |
|
505 |
568 |
-63.3 |
0.889 |
|
1.141 |
1.140 |
0.000 |
1.000 |
|
635.59 |
567.18 |
68.42 |
1.121 |
|
|
|
|
|
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.