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

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-3573.179288
Energy at 298.15K-3573.177837
HF Energy-3573.130175
Nuclear repulsion energy540.654400
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 MP2/STO-3G
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 469 409 12.07      
2 A1 213 185 13.83      
3 E 466 406 34.83      
3 E 466 406 34.83      
4 E 168 146 3.16      
4 E 168 146 3.16      

Unscaled Zero Point Vibrational Energy (zpe) 974.4 cm-1
Scaled (by 0.8719) 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 MP2/STO-3G
ABC
0.06847 0.06847 0.04378

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.673
Cl2 0.000 1.916 -0.435
Cl3 1.659 -0.958 -0.435
Cl4 -1.659 -0.958 -0.435

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.21332.21332.2133
Cl22.21333.31823.3182
Cl32.21333.31823.3182
Cl42.21333.31823.3182

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 97.112 Cl2 As1 Cl4 97.112
Cl3 As1 Cl4 97.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability