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

using model chemistry: QCISD/6-31G

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/6-31G
 hartrees
Energy at 0K-4795.999580
Energy at 298.15K 
HF Energy-4795.874527
Nuclear repulsion energy280.317868
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/6-31G
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 2223 2142 63.43      
2 A 762 734 0.73      
3 A 316 305 10.24      
4 A 244 235 0.19      
5 B 2224 2143 71.98      
6 B 763 736 6.76      

Unscaled Zero Point Vibrational Energy (zpe) 3266.2 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3147.3 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/6-31G
ABC
3.85471 0.06559 0.06556

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

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.253 -0.030
Se2 0.000 -1.253 -0.030
H3 1.062 1.371 1.006
H4 -1.062 -1.371 1.006

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.50661.48793.0148
Se22.50663.01481.4879
H31.48793.01483.4687
H43.01481.48793.4687

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 94.553 Se2 Se1 H3 94.553
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability