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All results from a given calculation for AsH2 (Arsenic dihydride)

using model chemistry: TPSSh/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at TPSSh/6-31G*
 hartrees
Energy at 0K-2234.800812
Energy at 298.15K-2234.800213
HF Energy-2234.800812
Nuclear repulsion energy22.905628
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 TPSSh/6-31G*
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 2186 2097 113.14      
2 A1 1043 1000 24.77      
3 B2 2202 2113 136.26      

Unscaled Zero Point Vibrational Energy (zpe) 2715.1 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2604.9 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 TPSSh/6-31G*
ABC
7.25650 7.01998 3.56814

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.053
H2 0.000 1.223 -0.870
H3 0.000 -1.223 -0.870

Atom - Atom Distances (Å)
  As1 H2 H3
As11.53261.5326
H21.53262.4467
H31.53262.4467

picture of Arsenic dihydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 105.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As -0.100      
2 H 0.050      
3 H 0.050      


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 -0.363 0.363
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.920 0.000 0.000
y 0.000 4.096 0.000
z 0.000 0.000 3.917


<r2> (average value of r2) Å2
<r2> 16.784
(<r2>)1/2 4.097