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 |
A1 |
3432 |
3356 |
|
|
|
|
2 |
A1 |
1070 |
1046 |
|
|
|
|
3 |
E |
3570 |
3491 |
|
|
|
|
3 |
E |
3570 |
3490 |
|
|
|
|
4 |
E |
1651 |
1614 |
|
|
|
|
4 |
E |
1650 |
1613 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7470.7 cm
-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 7304.8 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.