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' |
2751 |
2751 |
5.29 |
|
|
|
| 2 |
A' |
2375 |
2375 |
12.35 |
|
|
|
| 3 |
A' |
999 |
999 |
9.57 |
|
|
|
| 4 |
A' |
716 |
716 |
0.77 |
|
|
|
| 5 |
A' |
347 |
347 |
4.26 |
|
|
|
| 6 |
A" |
410 |
410 |
1.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3798.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3798.9 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.