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

using model chemistry: MP2=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-2549.974575
Energy at 298.15K-2549.973576
HF Energy-2549.401383
Nuclear repulsion energy187.189971
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 MP2=FULL/cc-pVDZ
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 896 852 1.20      
2 A1 349 332 22.39      
3 B2 987 938 10.58      

Unscaled Zero Point Vibrational Energy (zpe) 1115.9 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1060.6 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 MP2=FULL/cc-pVDZ
ABC
0.96648 0.27144 0.21192

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.280
O2 0.000 1.393 -0.594
O3 0.000 -1.393 -0.594

Atom - Atom Distances (Å)
  Se1 O2 O3
Se11.64461.6446
O21.64462.7866
O31.64462.7866

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 115.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability