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 |
A' |
1866 |
1741 |
167.47 |
|
|
|
| 2 |
A' |
1056 |
985 |
5.57 |
|
|
|
| 3 |
A' |
869 |
811 |
43.78 |
|
|
|
| 4 |
A' |
644 |
601 |
168.99 |
|
|
|
| 5 |
A' |
344 |
321 |
1.28 |
|
|
|
| 6 |
A" |
379 |
354 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2580.0 cm
-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 2406.1 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.