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

using model chemistry: CISD/3-21G*

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 CISD/3-21G*
 hartrees
Energy at 0K-2224.285189
Energy at 298.15K 
HF Energy-2224.186546
Nuclear repulsion energy11.227029
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 CISD/3-21G*
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 2128 1988 118.05      

Unscaled Zero Point Vibrational Energy (zpe) 1063.8 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 994.0 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 CISD/3-21G*
B
7.00671

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.046
H2 0.000 0.000 -1.510

Atom - Atom Distances (Å)
  As1 H2
As11.5554
H21.5554

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 CISD/3-21G*
 hartrees
Energy at 0K-2224.226743
Energy at 298.15K-2224.225050
HF Energy-2224.112825
Nuclear repulsion energy11.269200
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 CISD/3-21G*
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 2032 117.39      

Unscaled Zero Point Vibrational Energy (zpe) 1087.4 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1016.1 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 CISD/3-21G*
B
7.05944

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.046
H2 0.000 0.000 -1.504

Atom - Atom Distances (Å)
  As1 H2
As11.5496
H21.5496

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