Vibrational Frequencies calculated at CCSD(T)/6-311G*
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' |
3688 |
3550 |
|
|
|
|
2 |
A' |
2020 |
1944 |
|
|
|
|
3 |
A' |
871 |
839 |
|
|
|
|
4 |
A' |
672 |
646 |
|
|
|
|
5 |
A' |
443 |
426 |
|
|
|
|
6 |
A" |
461 |
443 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4076.9 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 3924.5 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.