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All results from a given calculation for AsSe (Arsenic monoselenide)

using model chemistry: BLYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at BLYP/TZVP
 hartrees
Energy at 0K-4637.523197
Energy at 298.15K-4637.519515
HF Energy-4637.523197
Nuclear repulsion energy269.774482
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 BLYP/TZVP
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 370 369 4.84      

Unscaled Zero Point Vibrational Energy (zpe) 184.8 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 184.3 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 BLYP/TZVP
B
0.09000

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 -1.117
Se2 0.000 0.000 1.084

Atom - Atom Distances (Å)
  As1 Se2
As12.2009
Se22.2009

picture of Arsenic monoselenide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.130      
2 Se -0.130      


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 -0.869 0.869
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.605 0.000 0.000
y 0.000 -38.113 0.000
z 0.000 0.000 -34.267
Traceless
 xyz
x 1.586 0.000 0.000
y 0.000 -3.678 0.000
z 0.000 0.000 2.092
Polar
3z2-r24.184
x2-y23.509
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> 103.389
(<r2>)1/2 10.168