Vibrational Frequencies calculated at MP2=FULL/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
983 |
874 |
0.00 |
|
|
|
2 |
Σu |
1205 |
1071 |
589.52 |
|
|
|
3 |
Πu |
167 |
148 |
27.44 |
|
|
|
3 |
Πu |
167 |
148 |
27.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1260.4 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1120.4 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.