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All results from a given calculation for H2Se (Hydrogen selenide)

using model chemistry: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-2401.156082
Energy at 298.15K-2401.155488
HF Energy-2400.974514
Nuclear repulsion energy24.674057
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)/aug-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 2449 2395        
2 A1 1062 1039        
3 B2 2466 2411        

Unscaled Zero Point Vibrational Energy (zpe) 2988.7 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 2922.3 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)/aug-cc-pVDZ
ABC
8.09982 7.51968 3.89949

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.055 -0.972
H3 0.000 -1.055 -0.972

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.47341.4734
H21.47342.1092
H31.47342.1092

picture of Hydrogen selenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Se1 H3 91.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability