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

using model chemistry: CISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-2232.623920
Energy at 298.15K 
HF Energy-2232.539174
Nuclear repulsion energy11.196158
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/6-31G*
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 2079 1925 125.10      

Unscaled Zero Point Vibrational Energy (zpe) 1039.6 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 962.5 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/6-31G*
B
6.96823

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

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 -1.514

Atom - Atom Distances (Å)
  As1 H2
As11.5597
H21.5597

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/6-31G*
 hartrees
Energy at 0K-2232.567213
Energy at 298.15K-2232.565520
HF Energy-2232.466350
Nuclear repulsion energy11.245236
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/6-31G*
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 2130 1972 123.36      

Unscaled Zero Point Vibrational Energy (zpe) 1065.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 986.1 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/6-31G*
B
7.02945

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

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 -1.507

Atom - Atom Distances (Å)
  As1 H2
As11.5529
H21.5529

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