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' |
853 |
809 |
113.65 |
|
|
|
2 |
A' |
584 |
553 |
16.35 |
|
|
|
3 |
A' |
365 |
346 |
20.60 |
|
|
|
4 |
A' |
187 |
177 |
12.17 |
|
|
|
5 |
A" |
701 |
665 |
563.63 |
|
|
|
6 |
A" |
466 |
441 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1577.9 cm
-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 1495.0 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.