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

using model chemistry: wB97X-D/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at wB97X-D/6-31+G**
 hartrees
Energy at 0K-2234.938483
Energy at 298.15K-2234.937885
HF Energy-2234.938483
Nuclear repulsion energy23.326521
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 wB97X-D/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 2291 2182 120.34      
2 A1 1048 998 25.10      
3 B2 2308 2198 133.01      

Unscaled Zero Point Vibrational Energy (zpe) 2823.2 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 2688.6 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 wB97X-D/6-31+G**
ABC
7.62655 7.18800 3.70039

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.052
H2 0.000 1.208 -0.861
H3 0.000 -1.208 -0.861

Atom - Atom Distances (Å)
  As1 H2 H3
As11.51381.5138
H21.51382.4153
H31.51382.4153

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 105.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As -0.081      
2 H 0.040      
3 H 0.040      


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 -0.496 0.496
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.992 0.000 0.000
y 0.000 -18.890 0.000
z 0.000 0.000 -20.277
Traceless
 xyz
x -0.409 0.000 0.000
y 0.000 1.245 0.000
z 0.000 0.000 -0.836
Polar
3z2-r2-1.672
x2-y2-1.102
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.393 0.000 0.000
y 0.000 4.195 0.000
z 0.000 0.000 4.181


<r2> (average value of r2) Å2
<r2> 16.767
(<r2>)1/2 4.095