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All results from a given calculation for AsCl3 (Arsenous trichloride)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-3611.042341
Energy at 298.15K-3611.040942
HF Energy-3610.512078
Nuclear repulsion energy545.566539
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 QCISD/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 427 407 24.31      
2 A1 210 200 3.86      
3 E 409 390 91.90      
3 E 409 390 91.90      
4 E 170 162 1.06      
4 E 170 162 1.06      

Unscaled Zero Point Vibrational Energy (zpe) 897.1 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 854.3 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 QCISD/6-31G*
ABC
0.06987 0.06987 0.04401

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.648
Cl2 0.000 1.911 -0.419
Cl3 1.655 -0.955 -0.419
Cl4 -1.655 -0.955 -0.419

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.18852.18852.1885
Cl22.18853.30963.3096
Cl32.18853.30963.3096
Cl42.18853.30963.3096

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 98.248 Cl2 As1 Cl4 98.248
Cl3 As1 Cl4 98.248
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability