Vibrational Frequencies calculated at MP3=FULL/cc-pVDZ
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' |
3246 |
3052 |
0.03 |
|
|
|
2 |
A' |
1224 |
1151 |
37.49 |
|
|
|
3 |
A' |
762 |
717 |
108.68 |
|
|
|
4 |
A' |
619 |
582 |
13.84 |
|
|
|
5 |
A' |
338 |
318 |
0.26 |
|
|
|
6 |
A' |
229 |
215 |
0.05 |
|
|
|
7 |
A" |
1260 |
1185 |
21.48 |
|
|
|
8 |
A" |
810 |
762 |
123.09 |
|
|
|
9 |
A" |
222 |
209 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4354.9 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 4094.9 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.