Vibrational Frequencies calculated at QCISD(T)/TZVP
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' |
850 |
819 |
|
|
|
|
2 |
A2" |
262 |
252 |
|
|
|
|
3 |
E' |
973 |
937 |
|
|
|
|
3 |
E' |
972 |
936 |
|
|
|
|
4 |
E' |
318 |
307 |
|
|
|
|
4 |
E' |
317 |
305 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1845.9 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1777.9 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.