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

using model chemistry: M06-2X/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-184.666610
Energy at 298.15K-184.667918
HF Energy-184.666610
Nuclear repulsion energy61.384673
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/aug-cc-pVTZ
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 2422 2315 458.12 24.69 0.17 0.29
2 Σ 1359 1298 102.57 15.37 0.14 0.24
3 Π 652 623 6.99 0.07 0.75 0.86
3 Π 652 623 6.99 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2542.0 cm-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 2429.4 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 M06-2X/aug-cc-pVTZ
B
0.42885

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.187
N2 0.000 0.000 -0.076
O3 0.000 0.000 1.104

Atom - Atom Distances (Å)
  N1 N2 O3
N11.11112.2911
N21.11111.1800
O32.29111.1800

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/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.479      
2 N 0.941      
3 O -0.461      


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 -0.291 0.291
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.355 0.000 0.000
y 0.000 -15.355 0.000
z 0.000 0.000 -19.122
Traceless
 xyz
x 1.883 0.000 0.000
y 0.000 1.883 0.000
z 0.000 0.000 -3.767
Polar
3z2-r2-7.533
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 1.907 0.000 0.000
y 0.000 1.907 0.000
z 0.000 0.000 4.626


<r2> (average value of r2) Å2
<r2> 30.030
(<r2>)1/2 5.480