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

using model chemistry: TPSSh/3-21G

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 TPSSh/3-21G
 hartrees
Energy at 0K-183.614312
Energy at 298.15K-183.615457
HF Energy-183.614312
Nuclear repulsion energy58.798819
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 TPSSh/3-21G
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 2072 2007 139.80 5.40 0.23 0.37
2 Σ 1113 1079 26.04 10.74 0.31 0.47
3 Π 538 521 3.27 0.28 0.75 0.86
3 Π 538 521 3.27 0.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2130.1 cm-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 2063.6 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 TPSSh/3-21G
B
0.39338

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.237
N2 0.000 0.000 -0.082
O3 0.000 0.000 1.155

Atom - Atom Distances (Å)
  N1 N2 O3
N11.15492.3918
N21.15491.2369
O32.39181.2369

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
Charges from optimized geometry at TPSSh/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.056      
2 N 0.285      
3 O -0.341      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.137 0.137
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.686 0.000 0.000
y 0.000 0.686 0.000
z 0.000 0.000 3.938


<r2> (average value of r2) Å2
<r2> 31.630
(<r2>)1/2 5.624