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

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-4801.031015
Energy at 298.15K 
HF Energy-4800.763865
Nuclear repulsion energy295.036493
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 CCD/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 A 2312 2208 12.99      
2 A 762 728 0.02      
3 A 363 347 7.74      
4 A 291 277 0.02      
5 B 2313 2209 15.53      
6 B 759 725 7.69      

Unscaled Zero Point Vibrational Energy (zpe) 3399.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3246.6 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 CCD/6-311G*
ABC
3.86734 0.07339 0.07338

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.183 -0.030
Se2 0.000 -1.183 -0.030
H3 1.050 1.345 1.015
H4 -1.050 -1.345 1.015

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.36691.49002.9303
Se22.36692.93031.4900
H31.49002.93033.4123
H42.93031.49003.4123

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 96.220 Se2 Se1 H3 96.220
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability