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: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-3611.066318
Energy at 298.15K-3611.064956
HF Energy-3610.512354
Nuclear repulsion energy548.347115
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/6-31G**
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 436 408 25.68      
2 A1 212 198 3.68      
3 E 414 387 98.94      
3 E 414 387 98.94      
4 E 172 160 1.02      
4 E 172 160 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 910.0 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 850.3 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 MP2=FULL/6-31G**
ABC
0.07060 0.07060 0.04439

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.642
Cl2 0.000 1.903 -0.416
Cl3 1.648 -0.951 -0.416
Cl4 -1.648 -0.951 -0.416

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.17682.17682.1768
Cl22.17683.29553.2955
Cl32.17683.29553.2955
Cl42.17683.29553.2955

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 98.390 Cl2 As1 Cl4 98.390
Cl3 As1 Cl4 98.390
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability