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

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ
2 1 yes C*V 1Σ

State 1 (3Σ)

Jump to S2C1
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-2234.966962
Energy at 298.15K 
HF Energy-2234.761832
Nuclear repulsion energy11.442800
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 CCSD(T)/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 2150 2069        

Unscaled Zero Point Vibrational Energy (zpe) 1074.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1034.4 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 CCSD(T)/TZVP
B
7.27930

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 -1.481

Atom - Atom Distances (Å)
  As1 H2
As11.5260
H21.5260

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

State 2 (1Σ)

Jump to S1C1
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-2234.918969
Energy at 298.15K-2234.917277
HF Energy-2234.690717
Nuclear repulsion energy11.464551
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 CCSD(T)/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 2175 2094        

Unscaled Zero Point Vibrational Energy (zpe) 1087.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1046.9 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 CCSD(T)/TZVP
B
7.30564

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 -1.478

Atom - Atom Distances (Å)
  As1 H2
As11.5233
H21.5233

picture of Arsenic monohydride state 2 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability