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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-3611.100316
Energy at 298.15K-3611.098941
HF Energy-3610.512279
Nuclear repulsion energy547.301118
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 MP3=FULL/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 433 407 25.21      
2 A1 213 199 3.95      
3 E 413 387 92.98      
3 E 413 387 92.98      
4 E 172 161 1.07      
4 E 172 161 1.07      

Unscaled Zero Point Vibrational Energy (zpe) 907.6 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 851.6 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 MP3=FULL/6-31G*
ABC
0.07031 0.07031 0.04429

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.646
Cl2 0.000 1.905 -0.418
Cl3 1.650 -0.952 -0.418
Cl4 -1.650 -0.952 -0.418

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.18162.18162.1816
Cl22.18163.29933.2993
Cl32.18163.29933.2993
Cl42.18163.29933.2993

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 98.258 Cl2 As1 Cl4 98.258
Cl3 As1 Cl4 98.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability