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

using model chemistry: mPW1PW91/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/STO-3G
 hartrees
Energy at 0K-2376.280307
Energy at 298.15K-2376.279723
HF Energy-2376.280307
Nuclear repulsion energy24.901639
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 mPW1PW91/STO-3G
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 2674 2350 5.39      
2 A1 1268 1115 16.70      
3 B2 2682 2357 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 3312.2 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 2911.1 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 mPW1PW91/STO-3G
ABC
8.16783 7.73151 3.97184

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.040 -0.968
H3 0.000 -1.040 -0.968

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.46001.4600
H21.46002.0801
H31.46002.0801

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 90.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.018      
2 H 0.009      
3 H 0.009      


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 -1.493 1.493
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.282 0.000 0.000
y 0.000 -16.421 0.000
z 0.000 0.000 -17.261
Traceless
 xyz
x -2.441 0.000 0.000
y 0.000 1.851 0.000
z 0.000 0.000 0.590
Polar
3z2-r21.180
x2-y2-2.861
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.194 0.000 0.000
y 0.000 1.739 0.000
z 0.000 0.000 1.358


<r2> (average value of r2) Å2
<r2> 15.173
(<r2>)1/2 3.895