Vibrational Frequencies calculated at CCSD/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 |
Ag |
665 |
641 |
0.00 |
|
|
|
2 |
Ag |
347 |
334 |
0.00 |
|
|
|
3 |
B1u |
548 |
528 |
167.59 |
|
|
|
4 |
B2u |
245 |
236 |
119.08 |
|
|
|
5 |
B3g |
473 |
456 |
0.00 |
|
|
|
6 |
B3u |
63 |
60 |
125.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1170.5 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 1127.6 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.