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 As4 (Arsenic tetramer)

using model chemistry: HSEh1PBE/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Td 1A1
Energy calculated at HSEh1PBE/3-21G*
 hartrees
Energy at 0K-8900.381491
Energy at 298.15K-8900.374855
HF Energy-8900.381491
Nuclear repulsion energy1428.822800
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 HSEh1PBE/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 A1 391 376 0.00      
2 E 230 221 0.00      
2 E 230 221 0.00      
3 T2 292 280 0.18      
3 T2 292 280 0.18      
3 T2 292 280 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 863.1 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 828.5 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 HSEh1PBE/3-21G*
ABC
0.03842 0.03842 0.03842

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.856 0.856 0.856
As2 -0.856 -0.856 0.856
As3 -0.856 0.856 -0.856
As4 0.856 -0.856 -0.856

Atom - Atom Distances (Å)
  As1 As2 As3 As4
As12.41992.41992.4199
As22.41992.41992.4199
As32.41992.41992.4199
As42.41992.41992.4199

picture of Arsenic tetramer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
As1 As2 As3 60.000 As1 As2 As4 60.000
As1 As3 As2 60.000 As1 As3 As4 60.000
As1 As4 As2 60.000 As1 As4 As3 60.000
As2 As1 As3 60.000 As2 As1 As4 60.000
As2 As3 As4 60.000 As2 As4 As3 60.000
As3 As1 As4 60.000 As3 As2 As4 60.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.000      
2 As 0.000      
3 As 0.000      
4 As 0.000      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -69.544 0.000 0.000
y 0.000 -69.544 0.000
z 0.000 0.000 -69.544
Traceless
 xyz
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000
Polar
3z2-r20.000
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 14.525 0.000 0.000
y 0.000 14.525 0.000
z 0.000 0.000 14.525


<r2> (average value of r2) Å2
<r2> 333.310
(<r2>)1/2 18.257