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

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-4797.176484
Energy at 298.15K 
HF Energy-4796.670160
Nuclear repulsion energy307.538648
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 CCSD=FULL/6-31G(2df,p)
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 2536 2388 8.15      
2 A 822 774 0.17      
3 A 406 383 5.31      
4 A 325 306 0.03      
5 B 2539 2390 12.52      
6 B 824 776 11.67      

Unscaled Zero Point Vibrational Energy (zpe) 3726.1 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 3508.5 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 CCSD=FULL/6-31G(2df,p)
ABC
4.07345 0.08002 0.08001

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.133 -0.029
Se2 0.000 -1.133 -0.029
H3 1.019 1.324 0.993
H4 -1.019 -1.324 0.993

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.26531.45622.8496
Se22.26532.84961.4562
H31.45622.84963.3418
H42.84961.45623.3418

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 97.560 Se2 Se1 H3 97.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability