Vibrational Frequencies calculated at MP3/Def2TZVPP
| 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' |
3562 |
3562 |
28.79 |
|
|
|
| 2 |
A' |
3226 |
3226 |
9.12 |
|
|
|
| 3 |
A' |
2144 |
2144 |
380.15 |
|
|
|
| 4 |
A' |
1473 |
1473 |
2.55 |
|
|
|
| 5 |
A' |
1175 |
1175 |
22.78 |
|
|
|
| 6 |
A' |
1063 |
1063 |
198.44 |
|
|
|
| 7 |
A' |
732 |
732 |
88.54 |
|
|
|
| 8 |
A' |
481 |
481 |
21.41 |
|
|
|
| 9 |
A" |
3323 |
3323 |
1.10 |
|
|
|
| 10 |
A" |
1021 |
1021 |
0.08 |
|
|
|
| 11 |
A" |
929 |
929 |
52.14 |
|
|
|
| 12 |
A" |
420 |
420 |
0.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9774.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9774.1 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.