Compare vibrational frequencies for two calculations
for NH3NH3 (Ammonia 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 |
Ag |
Ag |
|
3434 |
3438 |
-4.1 |
0.999 |
|
1.092 |
1.090 |
0.001 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 2 |
Ag |
Ag |
|
3312 |
3293 |
18.9 |
1.006 |
|
1.027 |
1.027 |
-0.000 |
1.000 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 3 |
Ag |
Ag |
|
1667 |
1662 |
5.0 |
1.003 |
|
1.061 |
1.059 |
0.003 |
1.002 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 4 |
Ag |
Ag |
|
1120 |
1136 |
-16.3 |
0.986 |
|
1.165 |
1.157 |
0.008 |
1.007 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 5 |
Ag |
Ag |
|
398 |
466 |
-68.1 |
0.854 |
|
1.094 |
1.101 |
-0.007 |
0.994 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 6 |
Ag |
Ag |
|
114 |
145 |
-31.0 |
0.787 |
|
4.592 |
4.744 |
-0.152 |
0.968 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 7 |
Au |
Au |
|
3431 |
3447 |
-15.1 |
0.996 |
|
1.091 |
1.089 |
0.002 |
1.001 |
|
0.81 |
1.55 |
-0.73 |
0.525 |
|
|
|
|
|
| 8 |
Au |
Au |
|
1678 |
1677 |
1.3 |
1.001 |
|
1.068 |
1.068 |
0.000 |
1.000 |
|
42.24 |
38.45 |
3.78 |
1.098 |
|
|
|
|
|
| 9 |
Au |
Au |
|
211 |
248 |
-36.7 |
0.852 |
|
1.035 |
1.036 |
-0.000 |
1.000 |
|
139.14 |
132.33 |
6.81 |
1.051 |
|
|
|
|
|
| 10 |
Au |
Au |
|
77 |
99 |
-21.8 |
0.780 |
|
1.014 |
1.015 |
-0.001 |
0.999 |
|
28.71 |
31.93 |
-3.22 |
0.899 |
|
|
|
|
|
| 11 |
Bg |
Bg |
|
3431 |
3446 |
-15.1 |
0.996 |
|
1.091 |
1.089 |
0.001 |
1.001 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 12 |
Bg |
Bg |
|
1667 |
1663 |
3.8 |
1.002 |
|
1.064 |
1.062 |
0.002 |
1.002 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 13 |
Bg |
Bg |
|
98 |
133 |
-34.9 |
0.738 |
|
1.093 |
1.101 |
-0.007 |
0.994 |
|
0.00 |
0.00 |
0.00 |
|
|
|
|
|
|
| 14 |
Bu |
Bu |
|
3434 |
3438 |
-4.4 |
0.999 |
|
1.092 |
1.090 |
0.002 |
1.001 |
|
21.37 |
30.20 |
-8.82 |
0.708 |
|
|
|
|
|
| 15 |
Bu |
Bu |
|
3313 |
3297 |
15.9 |
1.005 |
|
1.027 |
1.027 |
0.000 |
1.000 |
|
8.90 |
14.70 |
-5.81 |
0.605 |
|
|
|
|
|
| 16 |
Bu |
Bu |
|
1651 |
1638 |
13.0 |
1.008 |
|
1.066 |
1.066 |
0.001 |
1.001 |
|
30.67 |
23.79 |
6.88 |
1.289 |
|
|
|
|
|
| 17 |
Bu |
Bu |
|
1100 |
1109 |
-9.1 |
0.992 |
|
1.180 |
1.180 |
-0.000 |
1.000 |
|
458.37 |
405.67 |
52.70 |
1.130 |
|
|
|
|
|
| 18 |
Bu |
Bu |
|
50 |
97 |
-47.4 |
0.512 |
|
1.042 |
1.044 |
-0.002 |
0.998 |
|
285.18 |
321.79 |
-36.60 |
0.886 |
|
|
|
|
|
| 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.