Vibrational Frequencies calculated at CCSD=FULL/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 |
1841 |
1841 |
159.00 |
|
|
|
| 2 |
A1 |
1060 |
1060 |
186.73 |
|
|
|
| 3 |
A1 |
638 |
638 |
3.52 |
|
|
|
| 4 |
A1 |
441 |
441 |
0.84 |
|
|
|
| 5 |
A1 |
260 |
260 |
0.09 |
|
|
|
| 6 |
A2 |
159 |
159 |
0.00 |
|
|
|
| 7 |
B1 |
611 |
611 |
10.50 |
|
|
|
| 8 |
B1 |
330 |
330 |
0.00 |
|
|
|
| 9 |
B2 |
1395 |
1395 |
142.61 |
|
|
|
| 10 |
B2 |
1021 |
1021 |
110.56 |
|
|
|
| 11 |
B2 |
466 |
466 |
0.47 |
|
|
|
| 12 |
B2 |
187 |
187 |
2.63 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4204.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4204.4 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.