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All results from a given calculation for H2Se2 (hydrogen diselenide)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-4778.230791
Energy at 298.15K 
HF Energy-4778.112861
Nuclear repulsion energy278.385128
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 CISD/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 2151 2024 57.98      
2 A 701 660 1.01      
3 A 311 293 7.28      
4 A 253 238 0.18      
5 B 2146 2020 64.34      
6 B 699 658 10.35      

Unscaled Zero Point Vibrational Energy (zpe) 3130.7 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 2946.9 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 CISD/3-21G
ABC
3.80993 0.06469 0.06468

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.262 -0.030
Se2 0.000 -1.262 -0.030
H3 1.062 1.403 1.018
H4 -1.062 -1.403 1.018

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.52321.49873.0538
Se22.52323.05381.4987
H31.49873.05383.5188
H43.05381.49873.5188

picture of hydrogen diselenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Se1 Se2 H4 95.407 Se2 Se1 H3 95.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability