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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-3613.796012
Energy at 298.15K-3613.794561
HF Energy-3612.750188
Nuclear repulsion energy547.610461
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=FULL/6-311G*
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 421 399 24.92      
2 A1 203 192 3.59      
3 E 398 377 105.79      
3 E 398 377 105.79      
4 E 161 153 0.99      
4 E 161 153 0.99      

Unscaled Zero Point Vibrational Energy (zpe) 870.5 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 824.5 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=FULL/6-311G*
ABC
0.07050 0.07050 0.04394

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.632
Cl2 0.000 1.912 -0.409
Cl3 1.656 -0.956 -0.409
Cl4 -1.656 -0.956 -0.409

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.17702.17702.1770
Cl22.17703.31223.3122
Cl32.17703.31223.3122
Cl42.17703.31223.3122

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 99.054 Cl2 As1 Cl4 99.054
Cl3 As1 Cl4 99.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability