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

using model chemistry: MP4/3-21G

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 MP4/3-21G
 hartrees
Energy at 0K-2224.042170
Energy at 298.15K 
HF Energy-2224.002408
Nuclear repulsion energy11.165828
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 MP4/3-21G
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 1964 1904        

Unscaled Zero Point Vibrational Energy (zpe) 981.7 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 952.1 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 MP4/3-21G
B
6.93116

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

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 -1.518

Atom - Atom Distances (Å)
  As1 H2
As11.5639
H21.5639

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 MP4/3-21G
 hartrees
Energy at 0K-2223.984215
Energy at 298.15K-2223.982521
HF Energy-2223.932380
Nuclear repulsion energy11.142055
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 MP4/3-21G
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 1943 1884        

Unscaled Zero Point Vibrational Energy (zpe) 971.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 942.2 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 MP4/3-21G
B
6.90168

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

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 -1.521

Atom - Atom Distances (Å)
  As1 H2
As11.5672
H21.5672

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