Vibrational Frequencies calculated at MP3=FULL/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
|
A' |
3302 |
3083 |
0.65 |
|
|
|
|
A' |
634 |
592 |
9.51 |
|
|
|
|
A' |
470 |
439 |
19.94 |
|
|
|
|
A' |
189 |
176 |
0.08 |
|
|
|
|
A" |
1239 |
1157 |
71.68 |
|
|
|
|
A" |
791 |
738 |
107.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3311.9 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 3092.4 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.