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: B3PW91/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-2400.569655
Energy at 298.15K-2400.569068
HF Energy-2400.569655
Nuclear repulsion energy24.933768
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 B3PW91/6-31+G**
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 2461 2363 12.73      
2 A1 1117 1073 3.61      
3 B2 2479 2380 13.99      

Unscaled Zero Point Vibrational Energy (zpe) 3028.8 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 2908.0 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 B3PW91/6-31+G**
ABC
8.23063 7.71430 3.98205

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.057
H2 0.000 1.041 -0.964
H3 0.000 -1.041 -0.964

Atom - Atom Distances (Å)
  Se1 H2 H3
Se11.45801.4580
H21.45802.0824
H31.45802.0824

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 91.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se -0.265      
2 H 0.133      
3 H 0.133      


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 -0.987 0.987
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.647 0.000 0.000
y 0.000 -17.451 0.000
z 0.000 0.000 -18.557
Traceless
 xyz
x -4.643 0.000 0.000
y 0.000 3.151 0.000
z 0.000 0.000 1.493
Polar
3z2-r22.985
x2-y2-5.196
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.568 0.000 0.000
y 0.000 3.468 0.000
z 0.000 0.000 3.381


<r2> (average value of r2) Å2
<r2> 16.348
(<r2>)1/2 4.043