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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-2224.283758
Energy at 298.15K 
HF Energy-2224.186566
Nuclear repulsion energy11.236103
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 CID/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 2138 1989 115.58      

Unscaled Zero Point Vibrational Energy (zpe) 1068.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 994.6 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 CID/3-21G*
B
7.01804

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 -1.508

Atom - Atom Distances (Å)
  As1 H2
As11.5542
H21.5542

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 CID/3-21G*
 hartrees
Energy at 0K-2224.225545
Energy at 298.15K-2224.223852
HF Energy-2224.112842
Nuclear repulsion energy11.278984
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 CID/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 2186 2034 114.44      

Unscaled Zero Point Vibrational Energy (zpe) 1093.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1017.0 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 CID/3-21G*
B
7.07171

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/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 -1.503

Atom - Atom Distances (Å)
  As1 H2
As11.5483
H21.5483

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