Vibrational Frequencies calculated at CCSD(T)/aug-cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
360 |
346 |
|
|
|
|
2 |
Ag |
665 |
639 |
|
|
|
|
3 |
B1u |
666 |
641 |
|
|
|
|
4 |
B2u |
572 |
550 |
|
|
|
|
5 |
B3g |
561 |
539 |
|
|
|
|
6 |
B3u |
287 |
276 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1555.3 cm
-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 1495.3 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.