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 AsCl3 (Arsenous trichloride)

using model chemistry: LSDA/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-3608.416918
Energy at 298.15K-3608.415448
HF Energy-3608.416918
Nuclear repulsion energy547.245514
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 LSDA/6-31G**
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 423 415 20.52      
2 A1 196 192 2.57      
3 E 398 390 95.69      
3 E 398 390 95.69      
4 E 159 156 0.74      
4 E 159 156 0.74      

Unscaled Zero Point Vibrational Energy (zpe) 865.8 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 849.6 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 LSDA/6-31G**
ABC
0.07035 0.07035 0.04407

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.639
Cl2 0.000 1.909 -0.413
Cl3 1.654 -0.955 -0.413
Cl4 -1.654 -0.955 -0.413

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.18012.18012.1801
Cl22.18013.30733.3073
Cl32.18013.30733.3073
Cl42.18013.30733.3073

picture of Arsenous trichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 As1 Cl3 98.669 Cl2 As1 Cl4 98.669
Cl3 As1 Cl4 98.669
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.260      
2 Cl -0.087      
3 Cl -0.087      
4 Cl -0.087      


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 1.548 1.548
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -56.329 0.000 0.000
y 0.000 -56.329 0.000
z 0.000 0.000 -53.772
Traceless
 xyz
x -1.278 0.000 0.000
y 0.000 -1.278 0.000
z 0.000 0.000 2.557
Polar
3z2-r25.114
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 9.808 0.000 0.000
y 0.000 9.808 0.000
z 0.000 0.000 6.346


<r2> (average value of r2) Å2
<r2> 242.770
(<r2>)1/2 15.581