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

using model chemistry: QCISD(TQ)/Def2TZVPP

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 QCISD(TQ)/Def2TZVPP
 hartrees
Energy at 0K-184.410039
Energy at 298.15K-184.411286
HF Energy-183.756867
Nuclear repulsion energy60.719228
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)/Def2TZVPP
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 2285 2285        
2 Σ 1307 1307        
3 Π 602 602        
3 Π 602 602        

Unscaled Zero Point Vibrational Energy (zpe) 2398.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2398.0 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 QCISD(TQ)/Def2TZVPP
B
0.41978

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.202
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.115

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12932.3161
N21.12931.1868
O32.31611.1868

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