Vibrational Frequencies calculated at CCSD(T)/6-31G**
| 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 |
3197 |
3032 |
|
|
|
|
| 2 |
A1 |
1486 |
1410 |
|
|
|
|
| 3 |
A1 |
581 |
552 |
|
|
|
|
| 4 |
A1 |
177 |
168 |
|
|
|
|
| 5 |
A2 |
1143 |
1084 |
|
|
|
|
| 6 |
B1 |
3293 |
3123 |
|
|
|
|
| 7 |
B1 |
821 |
779 |
|
|
|
|
| 8 |
B2 |
1248 |
1184 |
|
|
|
|
| 9 |
B2 |
648 |
614 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6297.0 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 5972.7 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.