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

using model chemistry: QCISD(T)=FULL/6-31+G**

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 QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-2232.686747
Energy at 298.15K 
HF Energy-2232.558427
Nuclear repulsion energy11.504619
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 QCISD(T)=FULL/6-31+G**
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 2228 2228        

Unscaled Zero Point Vibrational Energy (zpe) 1114.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1114.1 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 QCISD(T)=FULL/6-31+G**
B
7.35816

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

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 -1.473

Atom - Atom Distances (Å)
  As1 H2
As11.5178
H21.5178

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