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

using model chemistry: M06-2X/3-21G

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/3-21G
 hartrees
Energy at 0K-183.509947
Energy at 298.15K-183.511082
HF Energy-183.509947
Nuclear repulsion energy59.258237
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/3-21G
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 2189 2098 180.84 11.39 0.25 0.40
2 Σ 1118 1072 48.75 8.17 0.31 0.48
3 Π 529 507 6.70 0.30 0.75 0.86
3 Π 529 507 6.70 0.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2182.1 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 2092.0 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/3-21G
B
0.39925

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.224
N2 0.000 0.000 -0.089
O3 0.000 0.000 1.149

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13552.3735
N21.13551.2380
O32.37351.2380

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/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.088      
2 N 0.278      
3 O -0.366      


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 -0.552 0.552
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.138 0.000 0.000
y 0.000 -15.138 0.000
z 0.000 0.000 -19.375
Traceless
 xyz
x 2.119 0.000 0.000
y 0.000 2.119 0.000
z 0.000 0.000 -4.238
Polar
3z2-r2-8.476
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 0.661 0.000 0.000
y 0.000 0.661 0.000
z 0.000 0.000 3.944


<r2> (average value of r2) Å2
<r2> 31.449
(<r2>)1/2 5.608