Vibrational Frequencies calculated at CCSD=FULL/aug-cc-pVDZ
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' |
859 |
859 |
100.98 |
|
|
|
2 |
A' |
598 |
598 |
11.91 |
|
|
|
3 |
A' |
342 |
342 |
15.31 |
|
|
|
4 |
A' |
155 |
155 |
9.96 |
|
|
|
5 |
A" |
736 |
736 |
584.21 |
|
|
|
6 |
A" |
436 |
436 |
0.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1563.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1563.2 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.