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 H2Se (Hydrogen selenide)

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-2402.302523
Energy at 298.15K 
HF Energy-2402.246735
Nuclear repulsion energy24.709116
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 B2PLYP=FULLultrafine/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 A1 2463 2370 9.11      
2 A1 1062 1021 3.35      
3 B2 2479 2386 8.71      

Unscaled Zero Point Vibrational Energy (zpe) 3001.7 cm-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 2888.6 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
ABC
8.12360 7.54040 3.91057

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.053 -0.970
H3 0.000 -1.053 -0.970

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.47131.4713
H21.47132.1063
H31.47132.1063

picture of Hydrogen selenide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 Se1 H3 91.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability