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All results from a given calculation for N2O (Nitrous oxide)

using model chemistry: QCISD(TQ)=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C*V 1Σ
Energy calculated at QCISD(TQ)=FULL/cc-pVTZ
 hartrees
Energy at 0K-184.445687
Energy at 298.15K 
HF Energy-183.749688
Nuclear repulsion energy60.887737
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 QCISD(TQ)=FULL/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)=FULL/cc-pVTZ
B
0.42212

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.198
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.111

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12662.3097
N21.12661.1831
O32.30971.1831

picture of Nitrous oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 O3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability