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' |
3588 |
3485 |
|
|
|
|
| 2 |
A' |
3429 |
3330 |
|
|
|
|
| 3 |
A' |
2905 |
2821 |
|
|
|
|
| 4 |
A' |
1694 |
1645 |
|
|
|
|
| 5 |
A' |
1406 |
1365 |
|
|
|
|
| 6 |
A' |
1382 |
1342 |
|
|
|
|
| 7 |
A' |
1065 |
1034 |
|
|
|
|
| 8 |
A" |
1132 |
1100 |
|
|
|
|
| 9 |
A" |
779 |
757 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8689.8 cm
-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 8439.5 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.