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 |
|
A' |
3279 |
3083 |
0.99 |
|
|
|
|
A' |
637 |
599 |
10.19 |
|
|
|
|
A' |
478 |
450 |
20.60 |
|
|
|
|
A' |
189 |
178 |
0.06 |
|
|
|
|
A" |
1203 |
1131 |
63.42 |
|
|
|
|
A" |
802 |
754 |
101.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3294.0 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 3097.4 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.