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 |
A1 |
3505 |
3296 |
1.37 |
|
|
|
2 |
A1 |
1175 |
1105 |
111.15 |
|
|
|
3 |
E |
3630 |
3414 |
0.41 |
|
|
|
3 |
E |
3630 |
3414 |
0.41 |
|
|
|
4 |
E |
1700 |
1599 |
9.31 |
|
|
|
4 |
E |
1700 |
1599 |
9.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7671.0 cm
-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 7213.0 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.