Vibrational Frequencies calculated at MP3=FULL/6-31G*
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' |
3211 |
3013 |
33.14 |
|
|
|
2 |
A' |
1223 |
1147 |
91.61 |
|
|
|
3 |
A' |
1080 |
1013 |
14.31 |
|
|
|
4 |
A' |
549 |
515 |
5.66 |
|
|
|
5 |
A" |
1420 |
1332 |
107.06 |
|
|
|
6 |
A" |
1252 |
1174 |
168.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4366.4 cm
-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4097.0 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.