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All results from a given calculation for As4 (Arsenic tetramer)

using model chemistry: M06-2X/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Td 1A1
Energy calculated at M06-2X/aug-cc-pVTZ
 hartrees
Energy at 0K-8943.844099
Energy at 298.15K-8943.837429
HF Energy-8943.844099
Nuclear repulsion energy1423.203832
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 M06-2X/aug-cc-pVTZ
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 380 363 0.00      
2 E 223 213 0.00      
2 E 223 213 0.00      
3 T2 286 274 0.45      
3 T2 286 274 0.45      
3 T2 286 274 0.45      

Unscaled Zero Point Vibrational Energy (zpe) 842.3 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 805.0 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 M06-2X/aug-cc-pVTZ
ABC
0.03812 0.03812 0.03812

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is Td

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.859 0.859 0.859
As2 -0.859 -0.859 0.859
As3 -0.859 0.859 -0.859
As4 0.859 -0.859 -0.859

Atom - Atom Distances (Å)
  As1 As2 As3 As4
As12.42952.42952.4295
As22.42952.42952.4295
As32.42952.42952.4295
As42.42952.42952.4295

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 M06-2X/aug-cc-pVTZ 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 -70.724 0.000 0.000
y 0.000 -70.724 0.000
z 0.000 0.000 -70.724
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 17.170 0.000 0.000
y 0.000 17.170 0.000
z 0.000 0.000 17.170


<r2> (average value of r2) Å2
<r2> 336.340
(<r2>)1/2 18.340