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 |
A1 |
3442 |
3315 |
12.11 |
|
|
|
| 2 |
A1 |
1393 |
1342 |
64.22 |
|
|
|
| 3 |
A1 |
555 |
534 |
12.14 |
|
|
|
| 4 |
E |
3591 |
3459 |
44.45 |
|
|
|
| 4 |
E |
3591 |
3459 |
44.45 |
|
|
|
| 5 |
E |
1716 |
1652 |
49.64 |
|
|
|
| 5 |
E |
1716 |
1652 |
49.64 |
|
|
|
| 6 |
E |
840 |
809 |
67.85 |
|
|
|
| 6 |
E |
840 |
809 |
67.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8841.0 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8514.8 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.