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

using model chemistry: TPSSh/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-184.741656
Energy at 298.15K-184.742925
HF Energy-184.741656
Nuclear repulsion energy60.835063
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/cc-pVTZ
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 2331 2257 342.35 9.19 0.25 0.40
2 Σ 1325 1283 54.50 15.97 0.24 0.39
3 Π 616 597 5.94 0.28 0.75 0.86
3 Π 616 597 5.94 0.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2444.2 cm-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 2366.8 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/cc-pVTZ
B
0.42130

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.199
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.113

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12742.3119
N21.12741.1845
O32.31191.1845

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/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.147      
2 N 0.341      
3 O -0.194      


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 0.050 0.050
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 1.391 0.000 0.000
y 0.000 1.391 0.000
z 0.000 0.000 4.408


<r2> (average value of r2) Å2
<r2> 30.206
(<r2>)1/2 5.496