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All results from a given calculation for H2Se (Hydrogen selenide)

using model chemistry: ROHF/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 ROHF/cc-pVDZ
 hartrees
Energy at 0K-2400.971299
Energy at 298.15K-2400.970718
HF Energy-2400.971299
Nuclear repulsion energy24.930931
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 ROHF/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 2590 2229 15.53      
2 A1 1164 1001 6.54      
3 B2 2598 2236 25.80      

Unscaled Zero Point Vibrational Energy (zpe) 3175.5 cm-1
Scaled (by 0.8607) Zero Point Vibrational Energy (zpe) 2733.2 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 ROHF/cc-pVDZ
ABC
8.52658 7.46677 3.98078

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.056
H2 0.000 1.058 -0.947
H3 0.000 -1.058 -0.947

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.45801.4580
H21.45802.1167
H31.45802.1167

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 93.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.089      
2 H 0.045      
3 H 0.045      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.965 0.965
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.191 0.000 0.000
y 0.000 -17.387 -0.001
z 0.000 -0.001 -18.767
Traceless
 xyz
x -4.115 0.000 0.000
y 0.000 3.092 -0.001
z 0.000 -0.001 1.022
Polar
3z2-r22.044
x2-y2-4.805
xy0.000
xz0.000
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 16.286
(<r2>)1/2 4.036