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: CCD/TZVP

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 CCD/TZVP
 hartrees
Energy at 0K-184.270711
Energy at 298.15K-184.271910
HF Energy-183.739256
Nuclear repulsion energy61.064513
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 CCD/TZVP
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 2379 2255 449.31      
2 Σ 1348 1278 102.41      
3 Π 560 531 7.98      
3 Π 560 531 7.98      

Unscaled Zero Point Vibrational Energy (zpe) 2423.1 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2297.1 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 CCD/TZVP
B
0.42443

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.194
N2 0.000 0.000 -0.074
O3 0.000 0.000 1.109

Atom - Atom Distances (Å)
  N1 N2 O3
N11.11972.3032
N21.11971.1835
O32.30321.1835

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