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 |
1795 |
1757 |
|
|
|
|
| 2 |
A1 |
1039 |
1017 |
|
|
|
|
| 3 |
A1 |
627 |
614 |
|
|
|
|
| 4 |
A1 |
434 |
425 |
|
|
|
|
| 5 |
A1 |
257 |
251 |
|
|
|
|
| 6 |
A2 |
155 |
152 |
|
|
|
|
| 7 |
B1 |
575 |
563 |
|
|
|
|
| 8 |
B1 |
318 |
311 |
|
|
|
|
| 9 |
B2 |
1370 |
1341 |
|
|
|
|
| 10 |
B2 |
1002 |
980 |
|
|
|
|
| 11 |
B2 |
458 |
449 |
|
|
|
|
| 12 |
B2 |
183 |
180 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4106.9 cm
-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 4019.9 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.