return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for AsH3 (Arsine)

using model chemistry: wB97X-D/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at wB97X-D/LANL2DZ
 hartrees
Energy at 0K-7.895032
Energy at 298.15K 
HF Energy-7.895032
Nuclear repulsion energy5.895169
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 wB97X-D/LANL2DZ
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 2151 2151 81.31 255.38 0.00 0.01
2 A1 952 952 48.74 143.88 0.56 0.72
3 E 2185 2185 139.52 172.83 0.75 0.86
3 E 2185 2185 139.36 172.86 0.75 0.86
4 E 1064 1064 19.25 105.65 0.75 0.86
4 E 1064 1064 19.24 105.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4800.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4800.2 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 wB97X-D/LANL2DZ
ABC
3.73089 3.73089 3.37847

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.070
H2 0.000 1.285 -0.765
H3 1.113 -0.642 -0.765
H4 -1.113 -0.642 -0.765

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.53191.53191.5319
H21.53192.22512.2251
H31.53192.22512.2251
H41.53192.22512.2251

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 93.148 H2 As1 H4 93.148
H3 As1 H4 93.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.077      
2 H -0.026      
3 H -0.026      
4 H -0.026      


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 -0.816 0.816
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.658 0.000 0.000
y 0.000 -15.658 0.000
z 0.000 0.000 -18.206
Traceless
 xyz
x 1.274 0.000 0.000
y 0.000 1.274 0.000
z 0.000 0.000 -2.548
Polar
3z2-r2-5.097
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 3.725 0.000 0.000
y 0.000 3.728 0.000
z 0.000 0.000 2.859


<r2> (average value of r2) Å2
<r2> 17.040
(<r2>)1/2 4.128