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/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 MP2=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-3613.849343
Energy at 298.15K-3613.847950
HF Energy-3612.891920
Nuclear repulsion energy554.803406
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/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 439 418 20.53      
2 A1 204 194 2.76      
3 E 413 393 92.94      
3 E 413 393 92.94      
4 E 160 153 0.77      
4 E 160 153 0.77      

Unscaled Zero Point Vibrational Energy (zpe) 894.6 cm-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 851.1 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/aug-cc-pVTZ
ABC
0.07225 0.07225 0.04552

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.637
Cl2 0.000 1.879 -0.412
Cl3 1.627 -0.939 -0.412
Cl4 -1.627 -0.939 -0.412

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.15222.15222.1522
Cl22.15223.25423.2542
Cl32.15223.25423.2542
Cl42.15223.25423.2542

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 98.228 Cl2 As1 Cl4 98.228
Cl3 As1 Cl4 98.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability