Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pV(D+d)Z
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
2701 |
2701 |
|
|
|
|
2 |
A |
888 |
888 |
|
|
|
|
3 |
A |
480 |
480 |
|
|
|
|
4 |
A |
311 |
311 |
|
|
|
|
5 |
A |
205 |
205 |
|
|
|
|
6 |
B |
2700 |
2700 |
|
|
|
|
7 |
B |
877 |
877 |
|
|
|
|
8 |
B |
474 |
474 |
|
|
|
|
9 |
B |
338 |
338 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4487.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4487.8 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.