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All results from a given calculation for AsH3 (Arsine)

using model chemistry: B3LYP/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B3LYP/Def2TZVPP
 hartrees
Energy at 0K-2237.711248
Energy at 298.15K 
HF Energy-2237.711248
Nuclear repulsion energy35.088849
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 2173 2092 73.01 253.69 0.01 0.02
2 A1 934 899 25.85 14.39 0.70 0.82
3 E 2184 2102 109.78 130.93 0.75 0.86
3 E 2184 2102 109.78 130.94 0.75 0.86
4 E 1017 979 10.82 21.81 0.75 0.86
4 E 1017 979 10.82 21.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4754.3 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 4576.5 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
3.73283 3.73283 3.47423

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.071
H2 0.000 1.267 -0.777
H3 1.097 -0.633 -0.777
H4 -1.097 -0.633 -0.777

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.52451.52451.5245
H21.52452.19422.1942
H31.52452.19422.1942
H41.52452.19422.1942

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.054 H2 As1 H4 92.054
H3 As1 H4 92.054
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 0.035      
2 H -0.012      
3 H -0.012      
4 H -0.012      


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 -0.226 0.226
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.753 0.000 0.000
y 0.000 -19.753 0.000
z 0.000 0.000 -21.626
Traceless
 xyz
x 0.936 0.000 0.000
y 0.000 0.936 0.000
z 0.000 0.000 -1.872
Polar
3z2-r2-3.744
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 4.814 0.000 0.000
y 0.000 4.814 0.000
z 0.000 0.000 4.699


<r2> (average value of r2) Å2
<r2> 19.520
(<r2>)1/2 4.418