Vibrational Frequencies calculated at CCSD(T)/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 |
A1 |
1793 |
1755 |
|
|
|
|
| 2 |
A1 |
991 |
970 |
|
|
|
|
| 3 |
A1 |
407 |
398 |
|
|
|
|
| 4 |
A1 |
243 |
238 |
|
|
|
|
| 5 |
A2 |
226 |
221 |
|
|
|
|
| 6 |
B1 |
131 |
129 |
|
|
|
|
| 7 |
B2 |
1737 |
1700 |
|
|
|
|
| 8 |
B2 |
707 |
692 |
|
|
|
|
| 9 |
B2 |
420 |
411 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3327.8 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 3257.3 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.