Vibrational Frequencies calculated at CCSD/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 |
Ag |
720 |
678 |
0.00 |
|
|
|
| 2 |
Ag |
355 |
334 |
0.00 |
|
|
|
| 3 |
B1u |
550 |
518 |
169.25 |
|
|
|
| 4 |
B2u |
248 |
233 |
108.64 |
|
|
|
| 5 |
B3g |
482 |
454 |
0.00 |
|
|
|
| 6 |
B3u |
67 |
63 |
119.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1210.8 cm
-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 1139.7 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.