Vibrational Frequencies calculated at QCISD(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 |
3814 |
3729 |
|
|
|
|
| 2 |
A |
3270 |
3198 |
|
|
|
|
| 3 |
A |
3124 |
3055 |
|
|
|
|
| 4 |
A |
1467 |
1434 |
|
|
|
|
| 5 |
A |
1362 |
1332 |
|
|
|
|
| 6 |
A |
1165 |
1139 |
|
|
|
|
| 7 |
A |
1047 |
1024 |
|
|
|
|
| 8 |
A |
638 |
624 |
|
|
|
|
| 9 |
A |
430 |
420 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8158.3 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 7977.2 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.