Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pV(T+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' |
3216 |
3084 |
|
|
|
|
2 |
A' |
1446 |
1387 |
|
|
|
|
3 |
A' |
862 |
826 |
|
|
|
|
4 |
A' |
225 |
216 |
|
|
|
|
5 |
A" |
3341 |
3204 |
|
|
|
|
6 |
A" |
1009 |
968 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5049.0 cm
-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 4842.5 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.