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 |
A' |
3135 |
3018 |
|
|
|
|
| 2 |
A' |
1188 |
1143 |
|
|
|
|
| 3 |
A' |
1052 |
1013 |
|
|
|
|
| 4 |
A' |
551 |
531 |
|
|
|
|
| 5 |
A" |
1379 |
1328 |
|
|
|
|
| 6 |
A" |
1214 |
1168 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4259.2 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 4100.0 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.