return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for N2O (Nitrous oxide)

using model chemistry: QCISD(T)=FULL/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)=FULL/6-31G*
 hartrees
Energy at 0K-184.222887
Energy at 298.15K-184.224099
HF Energy-183.669975
Nuclear repulsion energy59.774199
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)=FULL/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 2277 2277        
2 Σ 1284 1284        
3 Π 580 580        
3 Π 580 580        

Unscaled Zero Point Vibrational Energy (zpe) 2360.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2360.3 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)=FULL/6-31G*
B
0.40682

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.221
N2 0.000 0.000 -0.073
O3 0.000 0.000 1.132

Atom - Atom Distances (Å)
  N1 N2 O3
N11.14762.3527
N21.14761.2051
O32.35271.2051

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