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

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-3615.732065
Energy at 298.15K-3615.730507
HF Energy-3615.529552
Nuclear repulsion energy540.419661
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/aug-cc-pVDZ
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 408 392 18.22      
2 A1 186 179 2.34      
3 E 382 367 93.63      
3 E 382 367 93.61      
4 E 145 140 0.57      
4 E 145 140 0.58      

Unscaled Zero Point Vibrational Energy (zpe) 823.6 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 792.1 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 B2PLYP=FULL/aug-cc-pVDZ
ABC
0.06869 0.06869 0.04267

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.636
Cl2 0.000 1.941 -0.411
Cl3 1.681 -0.970 -0.411
Cl4 -1.681 -0.970 -0.411

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.20492.20492.2049
Cl22.20493.36123.3612
Cl32.20493.36123.3612
Cl42.20493.36123.3612

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 99.318 Cl2 As1 Cl4 99.318
Cl3 As1 Cl4 99.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability