Vibrational Frequencies calculated at CCSD(T)=FULL/aug-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 |
A' |
3094 |
3004 |
|
|
|
|
| 2 |
A' |
1475 |
1432 |
|
|
|
|
| 3 |
A' |
1265 |
1228 |
|
|
|
|
| 4 |
A' |
1081 |
1050 |
|
|
|
|
| 5 |
A' |
357 |
346 |
|
|
|
|
| 6 |
A" |
973 |
945 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4121.5 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 4002.8 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.