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

using model chemistry: wB97X-D/STO-3G

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 wB97X-D/STO-3G
 hartrees
Energy at 0K-182.112975
Energy at 298.15K-182.113878
HF Energy-182.112975
Nuclear repulsion energy56.706622
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 wB97X-D/STO-3G
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 2250 2250 29.29 1.75 0.20 0.33
2 Σ 1241 1241 9.05 9.72 0.28 0.43
3 Π 435 435 1.98 0.12 0.75 0.86
3 Π 435 435 1.98 0.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2180.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2180.5 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 wB97X-D/STO-3G
B
0.36607

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.287
N2 0.000 0.000 -0.076
O3 0.000 0.000 1.193

Atom - Atom Distances (Å)
  N1 N2 O3
N11.21092.4803
N21.21091.2693
O32.48031.2693

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 wB97X-D/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.036      
2 N 0.093      
3 O -0.057      


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 0.349 0.349
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.852 0.000 0.000
y 0.000 -13.852 0.000
z 0.000 0.000 -17.236
Traceless
 xyz
x 1.692 0.000 0.000
y 0.000 1.692 0.000
z 0.000 0.000 -3.384
Polar
3z2-r2-6.769
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 0.402 0.000 0.000
y 0.000 0.402 0.000
z 0.000 0.000 2.957


<r2> (average value of r2) Å2
<r2> 32.383
(<r2>)1/2 5.691