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

using model chemistry: TPSSh/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-184.744558
Energy at 298.15K-184.745817
HF Energy-184.744558
Nuclear repulsion energy60.843724
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/daug-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 2323 2323 368.89 12.51 0.16 0.27
2 Σ 1320 1320 60.13 19.96 0.14 0.25
3 Π 612 612 3.76 0.10 0.75 0.86
3 Π 612 612 3.76 0.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2433.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2433.8 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/daug-cc-pVTZ
B
0.42141

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/daug-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
N11.12672.3116
N21.12671.1849
O32.31161.1849

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/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -1.460      
2 N 2.114      
3 O -0.654      


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 0.021 0.021
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 1.969 0.000 0.000
y 0.000 1.969 0.000
z 0.000 0.000 4.732


<r2> (average value of r2) Å2
<r2> 30.301
(<r2>)1/2 5.505