Vibrational Frequencies calculated at CCSD=FULL/6-311+G(3df,2p)
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' |
909 |
909 |
0.00 |
|
|
|
2 |
A2" |
711 |
711 |
108.11 |
|
|
|
3 |
E' |
1494 |
1494 |
453.89 |
|
|
|
3 |
E' |
1494 |
1494 |
453.90 |
|
|
|
4 |
E' |
490 |
490 |
13.75 |
|
|
|
4 |
E' |
490 |
490 |
13.75 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2793.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2793.8 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.