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' |
3774 |
3774 |
290.07 |
|
|
|
2 |
A' |
2093 |
2093 |
923.77 |
|
|
|
3 |
A' |
906 |
906 |
6.41 |
|
|
|
4 |
A' |
611 |
611 |
335.65 |
|
|
|
5 |
A' |
457 |
457 |
199.66 |
|
|
|
6 |
A" |
510 |
510 |
2.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4175.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4175.3 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.