Vibrational Frequencies calculated at CCSD/aug-cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1' |
1939 |
1853 |
0.00 |
|
|
|
2 |
A2" |
718 |
686 |
351.37 |
|
|
|
3 |
E' |
1943 |
1857 |
260.67 |
|
|
|
3 |
E' |
1943 |
1857 |
260.67 |
|
|
|
4 |
E' |
793 |
758 |
224.48 |
|
|
|
4 |
E' |
793 |
758 |
224.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4063.6 cm
-1
Scaled (by 0.9558) Zero Point Vibrational Energy (zpe) 3884.0 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.