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: MP2=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP2=FULL/TZVP
 hartrees
Energy at 0K-4801.445272
Energy at 298.15K 
HF Energy-4800.852404
Nuclear repulsion energy298.172241
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 MP2=FULL/TZVP
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 2489 2372 11.96 180.21 0.09 0.17
2 A 776 739 0.01 21.27 0.53 0.69
3 A 377 359 7.77 25.88 0.75 0.86
4 A 301 287 0.03 13.04 0.27 0.43
5 B 2491 2373 14.44 142.58 0.75 0.86
6 B 771 734 9.89 9.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3602.2 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3431.8 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 MP2=FULL/TZVP
ABC
4.05193 0.07478 0.07477

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/TZVP

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 1.173 -0.029
Se2 0.000 -1.173 -0.029
H3 1.025 1.329 0.992
H4 -1.025 -1.329 0.992

Atom - Atom Distances (Å)
  Se1 Se2 H3 H4
Se12.34521.45552.8899
Se22.34522.88991.4555
H31.45552.88993.3571
H42.88991.45553.3571

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 96.164 Se2 Se1 H3 96.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability