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

using model chemistry: MP3=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31G
 hartrees
Energy at 0K-3610.462212
Energy at 298.15K-3610.460561
HF Energy-3610.234651
Nuclear repulsion energy516.980347
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 MP3=FULL/6-31G
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 354 354 16.60      
2 A1 190 190 5.65      
3 E 342 342 45.35      
3 E 342 342 45.35      
4 E 163 163 2.11      
4 E 163 163 2.11      

Unscaled Zero Point Vibrational Energy (zpe) 776.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 776.5 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 MP3=FULL/6-31G
ABC
0.06250 0.06250 0.04042

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.719
Cl2 0.000 1.994 -0.465
Cl3 1.727 -0.997 -0.465
Cl4 -1.727 -0.997 -0.465

Atom - Atom Distances (Å)
  As1 Cl2 Cl3 Cl4
As12.31852.31852.3185
Cl22.31853.45333.4533
Cl32.31853.45333.4533
Cl42.31853.45333.4533

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 96.270 Cl2 As1 Cl4 96.270
Cl3 As1 Cl4 96.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability