Vibrational Frequencies calculated at MP2/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3700 |
3571 |
30.06 |
|
|
|
2 |
A |
3336 |
3220 |
20.87 |
|
|
|
3 |
A |
3155 |
3045 |
34.48 |
|
|
|
4 |
A |
1494 |
1442 |
5.97 |
|
|
|
5 |
A |
1346 |
1300 |
30.44 |
|
|
|
6 |
A |
1101 |
1062 |
72.09 |
|
|
|
7 |
A |
1045 |
1009 |
104.75 |
|
|
|
8 |
A |
700 |
676 |
82.04 |
|
|
|
9 |
A |
436 |
421 |
150.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8155.9 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 7872.9 cm
-1
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.