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

using model chemistry: B2PLYP=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-3615.818272
Energy at 298.15K-3615.816739
HF Energy-3615.553933
Nuclear repulsion energy542.446256
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=FULL/TZVP
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 408 390 23.54      
2 A1 191 183 3.39      
3 E 383 366 102.84      
3 E 383 366 102.84      
4 E 150 143 0.83      
4 E 150 143 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 833.6 cm-1
Scaled (by 0.9542) Zero Point Vibrational Energy (zpe) 795.4 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=FULL/TZVP
ABC
0.06923 0.06923 0.04287

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.629
Cl2 0.000 1.936 -0.407
Cl3 1.677 -0.968 -0.407
Cl4 -1.677 -0.968 -0.407

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.19562.19562.1956
Cl22.19563.35323.3532
Cl32.19563.35323.3532
Cl42.19563.35323.3532

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 99.567 Cl2 As1 Cl4 99.567
Cl3 As1 Cl4 99.567
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability