return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CID/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/6-311G*
 hartrees
Energy at 0K-2401.087262
Energy at 298.15K-2401.086672
HF Energy-2400.951637
Nuclear repulsion energy24.548722
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 CID/6-311G*
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 2377 2209 11.74      
2 A1 1096 1018 3.09      
3 B2 2392 2222 14.62      

Unscaled Zero Point Vibrational Energy (zpe) 2932.4 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 2724.5 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 CID/6-311G*
ABC
8.03053 7.43242 3.85995

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.061 -0.976
H3 0.000 -1.061 -0.976

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.48091.4809
H21.48092.1216
H31.48092.1216

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 91.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability