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All results from a given calculation for AsH3 (Arsine)

using model chemistry: MP2=FULL/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2236.327868
Energy at 298.15K 
HF Energy-2235.931307
Nuclear repulsion energy35.541305
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/Def2TZVPP
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 2273 2273 56.21 255.66 0.01 0.02
2 A1 928 928 24.75 13.93 0.63 0.78
3 E 2284 2284 94.16 128.29 0.75 0.86
3 E 2284 2284 94.16 128.29 0.75 0.86
4 E 1045 1045 13.14 20.52 0.75 0.86
4 E 1045 1045 13.14 20.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4929.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4929.9 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/Def2TZVPP
ABC
3.84083 3.84083 3.54494

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.069
H2 0.000 1.254 -0.763
H3 1.086 -0.627 -0.763
H4 -1.086 -0.627 -0.763

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.50501.50501.5050
H21.50502.17222.1722
H31.50502.17222.1722
H41.50502.17222.1722

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 92.387 H2 As1 H4 92.387
H3 As1 H4 92.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability