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: B2PLYP=FULLultrafine/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-3613.508541
Energy at 298.15K 
HF Energy-3613.321509
Nuclear repulsion energy543.681234
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 B2PLYP=FULLultrafine/6-31+G**
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 420 420 23.63      
2 A1 196 196 3.21      
3 E 396 396 105.78      
3 E 396 396 105.78      
4 E 156 156 0.85      
4 E 156 156 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 859.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 859.2 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 B2PLYP=FULLultrafine/6-31+G**
ABC
0.06953 0.06953 0.04313

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.630
Cl2 0.000 1.930 -0.408
Cl3 1.672 -0.965 -0.408
Cl4 -1.672 -0.965 -0.408

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.19122.19122.1912
Cl22.19123.34313.3431
Cl32.19123.34313.3431
Cl42.19123.34313.3431

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 99.432 Cl2 As1 Cl4 99.432
Cl3 As1 Cl4 99.432
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability