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All results from a given calculation for SeO2 (Selenium dioxide)

using model chemistry: QCISD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/6-31G*
 hartrees
Energy at 0K-2547.753997
Energy at 298.15K-2547.752992
HF Energy-2547.167716
Nuclear repulsion energy187.658421
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 906 906        
2 A1 352 352        
3 B2 970 970        

Unscaled Zero Point Vibrational Energy (zpe) 1114.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1114.0 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.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/6-31G*
ABC
0.94418 0.27565 0.21336

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.283
O2 0.000 1.383 -0.601
O3 0.000 -1.383 -0.601

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.64111.6411
O21.64112.7653
O31.64112.7653

picture of Selenium dioxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 Se1 O3 114.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability