Vibrational Frequencies calculated at CCSD=FULL/6-31G(2df,p)
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 |
457 |
431 |
22.41 |
|
|
|
2 |
A1 |
210 |
197 |
3.40 |
|
|
|
3 |
E |
439 |
414 |
90.73 |
|
|
|
3 |
E |
439 |
414 |
90.73 |
|
|
|
4 |
E |
164 |
155 |
0.88 |
|
|
|
4 |
E |
164 |
155 |
0.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 937.1 cm
-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 882.3 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.