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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-4778.824514
Energy at 298.15K 
HF Energy-4778.544583
Nuclear repulsion energy298.823077
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/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 2378 2285 20.25      
2 A 792 761 0.10      
3 A 378 363 6.83      
4 A 314 302 0.01      
5 B 2379 2287 23.99      
6 B 794 763 11.13      

Unscaled Zero Point Vibrational Energy (zpe) 3517.1 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 3380.2 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/3-21G*
ABC
3.86977 0.07546 0.07546

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.167 -0.030
Se2 0.000 -1.167 -0.030
H3 1.048 1.337 1.016
H4 -1.048 -1.337 1.016

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.33351.49062.9089
Se22.33352.90891.4906
H31.49062.90893.3976
H42.90891.49063.3976

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 96.560 Se2 Se1 H3 96.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability