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

using model chemistry: B2PLYP/6-31G

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 B2PLYP/6-31G
 hartrees
Energy at 0K-184.377296
Energy at 298.15K-184.378259
HF Energy-184.226440
Nuclear repulsion energy58.606833
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 B2PLYP/6-31G
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 2052 2052 201.09 2.07 0.08 0.16
2 Σ 1182 1182 17.84 17.99 0.30 0.46
3 Π 421 421 1.83 0.10 0.75 0.86
3 Π 421 421 1.83 0.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2037.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2037.9 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 B2PLYP/6-31G
B
0.39100

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.245
N2 0.000 0.000 -0.075
O3 0.000 0.000 1.155

Atom - Atom Distances (Å)
  N1 N2 O3
N11.17002.3998
N21.17001.2298
O32.39981.2298

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 B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.078      
2 N 0.252      
3 O -0.330      


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 -0.173 0.173
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.395 0.000 0.000
y 0.000 -15.395 0.000
z 0.000 0.000 -19.969
Traceless
 xyz
x 2.287 0.000 0.000
y 0.000 2.287 0.000
z 0.000 0.000 -4.574
Polar
3z2-r2-9.147
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 0.910 0.000 0.000
y 0.000 0.910 0.000
z 0.000 0.000 4.562


<r2> (average value of r2) Å2
<r2> 32.124
(<r2>)1/2 5.668