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: QCISD/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-3613.722316
Energy at 298.15K-3613.720889
HF Energy-3612.892112
Nuclear repulsion energy550.344065
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/aug-cc-pVTZ
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 429 412 19.91      
2 A1 202 194 2.96      
3 E 406 391 89.60      
3 E 406 391 89.60      
4 E 158 152 0.77      
4 E 158 152 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 878.7 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 845.6 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 QCISD/aug-cc-pVTZ
ABC
0.07115 0.07115 0.04459

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.636
Cl2 0.000 1.898 -0.411
Cl3 1.644 -0.949 -0.411
Cl4 -1.644 -0.949 -0.411

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.16792.16792.1679
Cl22.16793.28813.2881
Cl32.16793.28813.2881
Cl42.16793.28813.2881

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 98.637 Cl2 As1 Cl4 98.637
Cl3 As1 Cl4 98.637
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability