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' |
698 |
698 |
0.00 |
|
|
|
2 |
A2" |
300 |
300 |
152.87 |
|
|
|
3 |
E' |
965 |
965 |
202.17 |
|
|
|
3 |
E' |
965 |
965 |
202.17 |
|
|
|
4 |
E' |
239 |
239 |
36.56 |
|
|
|
4 |
E' |
239 |
239 |
36.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1702.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1702.8 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.