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' |
3770 |
3631 |
239.84 |
|
|
|
| 2 |
A' |
2266 |
2182 |
553.64 |
|
|
|
| 3 |
A' |
1221 |
1176 |
8.22 |
|
|
|
| 4 |
A' |
610 |
588 |
384.91 |
|
|
|
| 5 |
A' |
562 |
541 |
21.80 |
|
|
|
| 6 |
A" |
576 |
555 |
2.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4502.9 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 4336.8 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.