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

using model chemistry: TPSSh/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-184.683946
Energy at 298.15K-184.685214
HF Energy-184.683946
Nuclear repulsion energy60.626193
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/6-31G(2df,p)
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 2340 2258 300.56 6.83 0.25 0.40
2 Σ 1334 1287 46.37 15.72 0.21 0.35
3 Π 619 597 5.93 0.31 0.75 0.86
3 Π 619 597 5.93 0.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2455.5 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2369.6 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/6-31G(2df,p)
B
0.41842

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.204
N2 0.000 0.000 -0.071
O3 0.000 0.000 1.116

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13292.3199
N21.13291.1871
O32.31991.1871

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/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.238      
2 N 0.683      
3 O -0.444      


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 0.119 0.119
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 1.458 0.000 0.000
y 0.000 1.458 0.000
z 0.000 0.000 4.176


<r2> (average value of r2) Å2
<r2> 30.210
(<r2>)1/2 5.496