Vibrational Frequencies calculated at QCISD(T)=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' |
1057 |
1026 |
0.00 |
|
|
|
2 |
A' |
802 |
778 |
0.00 |
|
|
|
3 |
A' |
499 |
484 |
0.00 |
|
|
|
4 |
A' |
339 |
329 |
0.00 |
|
|
|
5 |
A' |
307 |
298 |
0.00 |
|
|
|
6 |
A' |
221 |
214 |
0.00 |
|
|
|
7 |
A" |
836 |
811 |
0.00 |
|
|
|
8 |
A" |
390 |
379 |
0.00 |
|
|
|
9 |
A" |
207 |
201 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2328.9 cm
-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 2259.3 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.