Vibrational Frequencies calculated at MP3=FULL/cc-pVTZ
| 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 |
1444 |
1346 |
187.27 |
|
|
|
| 2 |
A1 |
927 |
865 |
242.81 |
|
|
|
| 3 |
A1 |
679 |
633 |
22.66 |
|
|
|
| 4 |
B1 |
829 |
773 |
16.08 |
|
|
|
| 5 |
B2 |
1966 |
1833 |
609.19 |
|
|
|
| 6 |
B2 |
634 |
591 |
2.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3239.0 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 3020.7 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.