Vibrational Frequencies calculated at QCISD(T)=FULL/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 |
627 |
601 |
|
|
|
|
2 |
A1 |
1008 |
967 |
|
|
|
|
3 |
E |
475 |
456 |
|
|
|
|
3 |
E |
479 |
460 |
|
|
|
|
4 |
E |
891 |
855 |
|
|
|
|
4 |
E |
892 |
855 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2186.3 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2096.7 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.