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All results from a given calculation for AsH (Arsenic monohydride)

using model chemistry: ROHF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at ROHF/3-21G
 hartrees
Energy at 0K-2224.002605
Energy at 298.15K 
HF Energy-2224.002605
Nuclear repulsion energy11.358363
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 ROHF/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2088 1894 236.57 238.89 0.48 0.65

Unscaled Zero Point Vibrational Energy (zpe) 1043.9 cm-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 946.8 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 ROHF/3-21G
B
7.17159

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.045
H2 0.000 0.000 -1.492

Atom - Atom Distances (Å)
  As1 H2
As11.5374
H21.5374

picture of Arsenic monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.155      
2 H -0.155      


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 -0.438 0.438
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.040 0.000 0.000
y 0.000 -19.040 0.000
z 0.000 0.000 -20.025
Traceless
 xyz
x 0.492 0.000 0.000
y 0.000 0.492 0.000
z 0.000 0.000 -0.985
Polar
3z2-r2-1.969
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 14.391
(<r2>)1/2 3.794