Vibrational Frequencies calculated at CCSD(T)/6-311G*
| 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 |
3117 |
3001 |
|
|
|
|
| 2 |
A1 |
1483 |
1428 |
|
|
|
|
| 3 |
A1 |
725 |
698 |
|
|
|
|
| 4 |
A1 |
295 |
283 |
|
|
|
|
| 5 |
A2 |
1225 |
1179 |
|
|
|
|
| 6 |
B1 |
3193 |
3074 |
|
|
|
|
| 7 |
B1 |
924 |
890 |
|
|
|
|
| 8 |
B2 |
1354 |
1303 |
|
|
|
|
| 9 |
B2 |
781 |
752 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6548.2 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 6303.3 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.