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

using model chemistry: M06-2X/6-311G*

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 M06-2X/6-311G*
 hartrees
Energy at 0K-184.637768
Energy at 298.15K-184.639052
HF Energy-184.637768
Nuclear repulsion energy61.287205
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 M06-2X/6-311G*
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 2439 2439 414.90 15.55 0.26 0.41
2 Σ 1376 1376 87.86 12.04 0.29 0.44
3 Π 633 633 10.89 0.39 0.75 0.86
3 Π 633 633 10.89 0.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2540.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2540.3 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 M06-2X/6-311G*
B
0.42753

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.189
N2 0.000 0.000 -0.074
O3 0.000 0.000 1.105

Atom - Atom Distances (Å)
  N1 N2 O3
N11.11552.2948
N21.11551.1792
O32.29481.1792

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 M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.052      
2 N 0.433      
3 O -0.381      


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 -0.288 0.288
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.127 0.000 0.000
y 0.000 -15.127 0.000
z 0.000 0.000 -19.371
Traceless
 xyz
x 2.122 0.000 0.000
y 0.000 2.122 0.000
z 0.000 0.000 -4.243
Polar
3z2-r2-8.487
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 1.051 0.000 0.000
y 0.000 1.051 0.000
z 0.000 0.000 4.218


<r2> (average value of r2) Å2
<r2> 30.048
(<r2>)1/2 5.482