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 |
1 |
A1 |
841 |
785 |
90.59 |
|
|
|
2 |
A1 |
405 |
378 |
77.56 |
|
|
|
3 |
E |
966 |
902 |
220.93 |
|
|
|
3 |
E |
966 |
902 |
220.93 |
|
|
|
4 |
E |
280 |
261 |
15.14 |
|
|
|
4 |
E |
280 |
261 |
15.14 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1868.7 cm
-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1744.8 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.