Vibrational Frequencies calculated at CCSD(T)/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' |
3801 |
3658 |
|
|
|
|
| 2 |
A' |
3153 |
3034 |
|
|
|
|
| 3 |
A' |
1743 |
1678 |
|
|
|
|
| 4 |
A' |
1347 |
1297 |
|
|
|
|
| 5 |
A' |
1035 |
997 |
|
|
|
|
| 6 |
A' |
904 |
870 |
|
|
|
|
| 7 |
A' |
624 |
600 |
|
|
|
|
| 8 |
A' |
336 |
323 |
|
|
|
|
| 9 |
A" |
3242 |
3121 |
|
|
|
|
| 10 |
A" |
792 |
762 |
|
|
|
|
| 11 |
A" |
605 |
582 |
|
|
|
|
| 12 |
A" |
321 |
309 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8950.9 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8615.3 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.