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: G3B3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at G3B3
 hartrees
Energy at 0K-3615.571258
Energy at 298.15K-3615.564605
HF Energy-3616.307906
Nuclear repulsion energy538.102917
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 B3LYP/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 411 395 23.42      
2 A1 195 187 3.05      
3 E 384 369 99.00      
3 E 384 369 98.99      
4 E 159 153 0.79      
4 E 159 153 0.79      

Unscaled Zero Point Vibrational Energy (zpe) 846.3 cm-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 812.7 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 B3LYP/6-31G*
ABC
0.06839 0.06839 0.04268

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.643
Cl2 0.000 1.940 -0.416
Cl3 1.680 -0.970 -0.416
Cl4 -1.680 -0.970 -0.416

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.21042.21042.2104
Cl22.21043.36093.3609
Cl32.21043.36093.3609
Cl42.21043.36093.3609

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 100.350 Cl2 As1 Cl4 100.350
Cl3 As1 Cl4 100.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.415      
2 Cl -0.138      
3 Cl -0.138      
4 Cl -0.138      


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 1.882 1.882
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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> 249.530
(<r2>)1/2 15.797