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 |
A1 |
1275 |
1217 |
543.70 |
|
|
|
| 2 |
A1 |
708 |
676 |
40.00 |
|
|
|
| 3 |
A1 |
433 |
413 |
9.74 |
|
|
|
| 4 |
B1 |
613 |
585 |
60.57 |
|
|
|
| 5 |
B2 |
1472 |
1405 |
386.76 |
|
|
|
| 6 |
B2 |
350 |
334 |
3.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2424.8 cm
-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 2314.2 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.