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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-4778.796092
Energy at 298.15K 
HF Energy-4778.544990
Nuclear repulsion energy300.129682
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/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 2461 2290 17.10      
2 A 815 758 0.21      
3 A 383 357 7.18      
4 A 323 301 0.01      
5 B 2461 2290 20.22      
6 B 816 759 11.37      

Unscaled Zero Point Vibrational Energy (zpe) 3629.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3377.4 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/3-21G*
ABC
3.92195 0.07610 0.07610

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.162 -0.030
Se2 0.000 -1.162 -0.030
H3 1.041 1.334 1.010
H4 -1.041 -1.334 1.010

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.32371.48102.8969
Se22.32372.89691.4810
H31.48102.89693.3839
H42.89691.48103.3839

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 96.668 Se2 Se1 H3 96.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability