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

using model chemistry: TPSSh/cc-pVQZ

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-pVQZ
 hartrees
Energy at 0K-184.756243
Energy at 298.15K-184.757507
HF Energy-184.756243
Nuclear repulsion energy60.880538
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-pVQZ
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 2325 2325 354.70 10.58 0.21 0.35
2 Σ 1325 1325 56.86 17.20 0.20 0.33
3 Π 615 615 4.78 0.20 0.75 0.86
3 Π 615 615 4.78 0.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2439.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2439.3 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-pVQZ
B
0.42192

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.198
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.112

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12632.3102
N21.12631.1839
O32.31021.1839

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-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.031      
2 N 0.243      
3 O -0.212      


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 0.042 0.042
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 1.649 0.000 0.000
y 0.000 1.649 0.000
z 0.000 0.000 4.555


<r2> (average value of r2) Å2
<r2> 30.217
(<r2>)1/2 5.497