Vibrational Frequencies calculated at CCSD(T)=FULL/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 |
A' |
3389 |
3290 |
|
|
|
|
| 2 |
A' |
3178 |
3085 |
|
|
|
|
| 3 |
A' |
3069 |
2979 |
|
|
|
|
| 4 |
A' |
1696 |
1646 |
|
|
|
|
| 5 |
A' |
1506 |
1462 |
|
|
|
|
| 6 |
A' |
1406 |
1365 |
|
|
|
|
| 7 |
A' |
1088 |
1056 |
|
|
|
|
| 8 |
A" |
1166 |
1132 |
|
|
|
|
| 9 |
A" |
1072 |
1040 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8784.1 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 8526.7 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.