Vibrational Frequencies calculated at MP2/TZVP
| 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' |
3286 |
3114 |
11.67 |
|
|
|
| 2 |
A' |
1643 |
1557 |
11.97 |
|
|
|
| 3 |
A' |
1304 |
1236 |
9.78 |
|
|
|
| 4 |
A' |
966 |
916 |
98.86 |
|
|
|
| 5 |
A' |
866 |
821 |
98.87 |
|
|
|
| 6 |
A' |
642 |
608 |
12.25 |
|
|
|
| 7 |
A' |
394 |
373 |
0.04 |
|
|
|
| 8 |
A' |
285 |
270 |
0.31 |
|
|
|
| 9 |
A' |
176 |
167 |
0.82 |
|
|
|
| 10 |
A" |
775 |
735 |
28.21 |
|
|
|
| 11 |
A" |
448 |
424 |
3.47 |
|
|
|
| 12 |
A" |
203 |
193 |
0.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5493.3 cm
-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5207.1 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.