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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

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(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-4801.153242
Energy at 298.15K 
HF Energy-4800.800657
Nuclear repulsion energy294.345837
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(T)=FULL/aug-cc-pVDZ
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 2429 2357        
2 A 740 718        
3 A 357 346        
4 A 277 268        
5 B 2431 2358        
6 B 735 713        

Unscaled Zero Point Vibrational Energy (zpe) 3484.2 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 3380.0 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(T)=FULL/aug-cc-pVDZ
ABC
3.93168 0.07288 0.07288

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.188 -0.030
Se2 0.000 -1.188 -0.030
H3 1.041 1.333 1.007
H4 -1.041 -1.333 1.007

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.37591.47602.9174
Se22.37592.91741.4760
H31.47602.91743.3822
H42.91741.47603.3822

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 95.628 Se2 Se1 H3 95.628
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability