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

using model chemistry: B3LYP/CEP-31G

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 B3LYP/CEP-31G
 hartrees
Energy at 0K-35.633142
Energy at 298.15K-35.634147
HF Energy-35.633142
Nuclear repulsion energy30.359211
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 B3LYP/CEP-31G
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 2097 2031 189.56 12.36 0.29 0.45
2 Σ 1150 1114 42.10 12.65 0.34 0.50
3 Π 447 433 1.55 0.40 0.75 0.86
3 Π 447 433 1.55 0.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2070.8 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 2005.4 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 B3LYP/CEP-31G
B
0.37908

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.261
N2 0.000 0.000 -0.083
O3 0.000 0.000 1.176

Atom - Atom Distances (Å)
  N1 N2 O3
N11.17712.4366
N21.17711.2594
O32.43661.2594

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.197      
2 N 0.159      
3 O 0.037      


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 -0.482 0.482
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.377 0.000 0.000
y 0.000 -15.377 0.000
z 0.000 0.000 -20.155
Traceless
 xyz
x 2.389 0.000 0.000
y 0.000 2.389 0.000
z 0.000 0.000 -4.778
Polar
3z2-r2-9.556
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.943 0.000 0.000
y 0.000 0.943 0.000
z 0.000 0.000 4.883


<r2> (average value of r2) Å2
<r2> 26.877
(<r2>)1/2 5.184