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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-4796.625506
Energy at 298.15K 
HF Energy-4796.362190
Nuclear repulsion energy297.284342
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/6-31+G**
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 2457 2323 14.42      
2 A 775 733 0.09      
3 A 373 353 7.97      
4 A 303 286 0.04      
5 B 2458 2324 17.54      
6 B 775 733 12.32      

Unscaled Zero Point Vibrational Energy (zpe) 3570.7 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 3375.7 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/6-31+G**
ABC
4.03591 0.07432 0.07431

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.176 -0.029
Se2 0.000 -1.176 -0.029
H3 1.029 1.332 0.992
H4 -1.029 -1.332 0.992

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.35251.45832.8976
Se22.35252.89761.4583
H31.45832.89763.3674
H42.89761.45833.3674

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 96.148 Se2 Se1 H3 96.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability