Vibrational Frequencies calculated at CCSD/TZVP
| 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 |
677 |
646 |
0.00 |
|
|
|
| 2 |
Ag |
351 |
335 |
0.00 |
|
|
|
| 3 |
B1u |
553 |
528 |
147.00 |
|
|
|
| 4 |
B2u |
252 |
240 |
123.51 |
|
|
|
| 5 |
B3g |
487 |
465 |
0.00 |
|
|
|
| 6 |
B3u |
79 |
75 |
142.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1198.7 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 1144.0 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.