Vibrational Frequencies calculated at MP2/LANL2DZ
| 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 |
2530 |
2436 |
22.05 |
|
|
|
| 2 |
A |
827 |
796 |
1.17 |
|
|
|
| 3 |
A |
406 |
391 |
0.14 |
|
|
|
| 4 |
A |
316 |
304 |
31.39 |
|
|
|
| 5 |
B |
2531 |
2438 |
25.47 |
|
|
|
| 6 |
B |
812 |
782 |
1.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3710.9 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 3574.0 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.