Vibrational Frequencies calculated at CCSD=FULL/TZVP
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' |
1812 |
1717 |
199.12 |
|
|
|
2 |
A' |
994 |
942 |
5.78 |
|
|
|
3 |
A' |
818 |
775 |
51.48 |
|
|
|
4 |
A' |
533 |
505 |
169.10 |
|
|
|
5 |
A' |
315 |
299 |
1.22 |
|
|
|
6 |
A" |
343 |
325 |
0.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2408.0 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 2281.6 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.