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

using model chemistry: QCISD(T)/6-31G*

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(T)/6-31G*
 hartrees
Energy at 0K-184.213896
Energy at 298.15K-184.215096
HF Energy-183.669537
Nuclear repulsion energy59.711653
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(T)/6-31G*
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 2268 2176        
2 Σ 1280 1228        
3 Π 570 547        
3 Π 570 547        

Unscaled Zero Point Vibrational Energy (zpe) 2344.4 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 2249.0 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(T)/6-31G*
B
0.40597

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.222
N2 0.000 0.000 -0.073
O3 0.000 0.000 1.133

Atom - Atom Distances (Å)
  N1 N2 O3
N11.14862.3552
N21.14861.2066
O32.35521.2066

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability