Vibrational Frequencies calculated at MP2=FULL/aug-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 |
A' |
1759 |
1674 |
202.23 |
|
|
|
| 2 |
A' |
980 |
932 |
3.31 |
|
|
|
| 3 |
A' |
801 |
762 |
38.18 |
|
|
|
| 4 |
A' |
324 |
308 |
159.18 |
|
|
|
| 5 |
A' |
263 |
250 |
60.17 |
|
|
|
| 6 |
A" |
365 |
347 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2245.6 cm
-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 2136.5 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.