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All results from a given calculation for AsH3 (Arsine)

using model chemistry: HF/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-2233.718274
Energy at 298.15K-2233.719222
HF Energy-2233.718274
Nuclear repulsion energy35.618485
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 HF/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 2428 2192 65.94 213.74 0.01 0.02
2 A1 1022 922 46.23 19.33 0.69 0.81
3 E 2431 2194 141.43 149.12 0.75 0.86
3 E 2431 2194 141.43 149.12 0.75 0.86
4 E 1155 1042 21.09 37.99 0.75 0.86
4 E 1155 1042 21.09 37.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5310.5 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 4793.3 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 HF/6-31G**
ABC
3.90063 3.90063 3.48774

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.067
H2 0.000 1.264 -0.742
H3 1.095 -0.632 -0.742
H4 -1.095 -0.632 -0.742

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.50141.50141.5014
H21.50142.18992.1899
H31.50142.18992.1899
H41.50142.18992.1899

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 93.657 H2 As1 H4 93.657
H3 As1 H4 93.657
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As -0.004      
2 H 0.001      
3 H 0.001      
4 H 0.001      


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 -0.557 0.557
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.720 0.000 0.000
y 0.000 -19.720 0.000
z 0.000 0.000 -22.046
Traceless
 xyz
x 1.163 0.000 0.000
y 0.000 1.163 0.000
z 0.000 0.000 -2.326
Polar
3z2-r2-4.651
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 4.018 0.000 0.000
y 0.000 4.018 0.000
z 0.000 0.000 3.531


<r2> (average value of r2) Å2
<r2> 19.400
(<r2>)1/2 4.404