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All results from a given calculation for AsN (Arsenic mononitride)

using model chemistry: MP2/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-2289.162527
Energy at 298.15K-2289.160807
HF Energy-2288.640426
Nuclear repulsion energy74.031006
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 MP2/aug-cc-pVQZ
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 931 884 3.87      

Unscaled Zero Point Vibrational Energy (zpe) 465.3 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 441.9 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 MP2/aug-cc-pVQZ
B
0.52407

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.362
As2 0.000 0.000 0.289

Atom - Atom Distances (Å)
  N1 As2
N11.6512
As21.6512

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