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All results from a given calculation for AsH (Arsenic monohydride)

using model chemistry: B2PLYP=FULLultrafine/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
Energy calculated at B2PLYP=FULLultrafine/TZVP
 hartrees
Energy at 0K-2236.063501
Energy at 298.15K 
HF Energy-2235.972129
Nuclear repulsion energy11.436759
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/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 Σ 2176 2176 152.41 193.66 0.40 0.57

Unscaled Zero Point Vibrational Energy (zpe) 1088.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1088.0 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/TZVP
B
7.27093

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.045
H2 0.000 0.000 -1.482

Atom - Atom Distances (Å)
  As1 H2
As11.5269
H21.5269

picture of Arsenic monohydride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability