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All results from a given calculation for AsH3 (Arsine)

using model chemistry: SVWN/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at SVWN/6-31+G**
 hartrees
Energy at 0K-2232.983424
Energy at 298.15K-2232.984316
HF Energy-2232.983424
Nuclear repulsion energy35.258799
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 SVWN/6-31+G**
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 2232 2199 67.12      
2 A1 920 906 13.84      
3 E 2264 2230 80.21      
3 E 2264 2230 80.21      
4 E 1023 1008 6.54      
4 E 1023 1008 6.54      

Unscaled Zero Point Vibrational Energy (zpe) 4862.5 cm-1
Scaled (by 0.9851) Zero Point Vibrational Energy (zpe) 4790.0 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 SVWN/6-31+G**
ABC
3.71477 3.71477 3.60792

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.073
H2 0.000 1.243 -0.798
H3 1.077 -0.622 -0.798
H4 -1.077 -0.622 -0.798

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.51761.51761.5176
H21.51762.15322.1532
H31.51762.15322.1532
H41.51762.15322.1532

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 90.375 H2 As1 H4 90.375
H3 As1 H4 90.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As -0.256      
2 H 0.085      
3 H 0.085      
4 H 0.085      


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 -0.622 0.622
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.756 0.000 0.000
y 0.000 -19.756 0.000
z 0.000 0.000 -21.552
Traceless
 xyz
x 0.898 0.000 0.000
y 0.000 0.898 0.000
z 0.000 0.000 -1.797
Polar
3z2-r2-3.593
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 4.207 0.000 0.000
y 0.000 4.207 0.000
z 0.000 0.000 4.449


<r2> (average value of r2) Å2
<r2> 19.433
(<r2>)1/2 4.408