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All results from a given calculation for AsH3 (Arsine)

using model chemistry: PBEPBE/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-2237.276908
Energy at 298.15K-2237.277790
HF Energy-2237.276908
Nuclear repulsion energy34.709734
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 PBEPBE/6-311G*
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 2119 2097 77.90      
2 A1 926 917 20.15      
3 E 2144 2122 103.22      
3 E 2144 2122 103.22      
4 E 993 983 7.37      
4 E 993 983 7.37      

Unscaled Zero Point Vibrational Energy (zpe) 4659.9 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 4611.4 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 PBEPBE/6-311G*
ABC
3.61670 3.61670 3.46477

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.073
H2 0.000 1.269 -0.803
H3 1.099 -0.634 -0.803
H4 -1.099 -0.634 -0.803

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.54141.54141.5414
H21.54142.19722.1972
H31.54142.19722.1972
H41.54142.19722.1972

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 90.913 H2 As1 H4 90.913
H3 As1 H4 90.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As -0.198      
2 H 0.066      
3 H 0.066      
4 H 0.066      


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 -0.328 0.328
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.824 0.000 0.000
y 0.000 -19.824 0.000
z 0.000 0.000 -21.677
Traceless
 xyz
x 0.927 0.000 0.000
y 0.000 0.927 0.000
z 0.000 0.000 -1.853
Polar
3z2-r2-3.707
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.474 0.000 0.000
y 0.000 4.474 0.000
z 0.000 0.000 4.357


<r2> (average value of r2) Å2
<r2> 19.704
(<r2>)1/2 4.439