return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at CISD/cc-pVTZ
 hartrees
Energy at 0K-4801.366734
Energy at 298.15K 
HF Energy-4800.950521
Nuclear repulsion energy300.950824
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 CISD/cc-pVTZ
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 2542 2364 10.38      
2 A 790 735 0.13      
3 A 374 348 6.17      
4 A 311 289 0.04      
5 B 2544 2365 13.59      
6 B 787 732 11.12      

Unscaled Zero Point Vibrational Energy (zpe) 3673.9 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 3416.0 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 CISD/cc-pVTZ
ABC
4.07494 0.07628 0.07628

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.161 -0.029
Se2 0.000 -1.161 -0.029
H3 1.022 1.326 0.990
H4 -1.022 -1.326 0.990

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.32151.45252.8751
Se22.32152.87511.4525
H31.45252.87513.3477
H42.87511.45253.3477

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 96.530 Se2 Se1 H3 96.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability