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

using model chemistry: B3LYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A1
Energy calculated at B3LYP/Def2TZVPP
 hartrees
Energy at 0K-2237.083886
Energy at 298.15K-2237.083281
HF Energy-2237.083886
Nuclear repulsion energy23.073177
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 B3LYP/Def2TZVPP
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 2167 2086 101.94      
2 A1 1002 964 17.73      
3 B2 2177 2095 121.16      

Unscaled Zero Point Vibrational Energy (zpe) 2673.0 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 2573.0 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 B3LYP/Def2TZVPP
ABC
7.44566 7.04699 3.62042

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.053
H2 0.000 1.217 -0.867
H3 0.000 -1.217 -0.867

Atom - Atom Distances (Å)
  As1 H2 H3
As11.52581.5258
H21.52582.4344
H31.52582.4344

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 105.834
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 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 -0.194 0.194
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.765 0.000 0.000
y 0.000 -18.981 0.000
z 0.000 0.000 -20.230
Traceless
 xyz
x -0.160 0.000 0.000
y 0.000 1.017 0.000
z 0.000 0.000 -0.857
Polar
3z2-r2-1.714
x2-y2-0.784
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.535 0.000 0.000
y 0.000 4.820 0.000
z 0.000 0.000 4.745


<r2> (average value of r2) Å2
<r2> 16.827
(<r2>)1/2 4.102