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All results from a given calculation for SeO (Selenium monoxide)

using model chemistry: QCISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
2 1 yes C*V 1?

State 1 (3Σ)

Jump to S2C1
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-2472.309561
Energy at 298.15K 
HF Energy-2472.115987
Nuclear repulsion energy81.134176
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/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 Σ 495 477 196.74      

Unscaled Zero Point Vibrational Energy (zpe) 247.7 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 238.7 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.
Rotational Constants (cm-1) from geometry optimized at QCISD/6-31G
B
0.40190

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.338
O2 0.000 0.000 -1.436

Atom - Atom Distances (Å)
  Se1 O2
Se11.7741
O21.7741

picture of Selenium monoxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 2 (1?)

Jump to S1C1
Energy calculated at QCISD/6-31G
 hartrees
Energy at 0K-2472.274467
Energy at 298.15K-2472.271927
Nuclear repulsion energy81.246060
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/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 Σ 723 697 0.80      

Unscaled Zero Point Vibrational Energy (zpe) 361.6 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 348.5 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/6-31G
B
0.40301

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.337
O2 0.000 0.000 -1.434

Atom - Atom Distances (Å)
  Se1 O2
Se11.7716
O21.7716

picture of Selenium monoxide state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability