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

using model chemistry: B97D3/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 B97D3/STO-3G
 hartrees
Energy at 0K-182.124190
Energy at 298.15K-182.125064
HF Energy-182.124190
Nuclear repulsion energy55.874160
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 B97D3/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 2150 2150 11.61 0.74 0.19 0.32
2 Σ 1183 1183 4.40 9.97 0.28 0.43
3 Π 423 423 0.56 0.12 0.75 0.86
3 Π 423 423 0.56 0.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2088.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2088.9 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 B97D3/STO-3G
B
0.35543

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.309
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.209

Atom - Atom Distances (Å)
  N1 N2 O3
N11.23642.5175
N21.23641.2811
O32.51751.2811

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 B97D3/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.040      
2 N 0.067      
3 O -0.027      


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 0.543 0.543
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.884 0.000 0.000
y 0.000 -13.884 0.000
z 0.000 0.000 -16.718
Traceless
 xyz
x 1.417 0.000 0.000
y 0.000 1.417 0.000
z 0.000 0.000 -2.835
Polar
3z2-r2-5.670
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 0.415 0.000 0.000
y 0.000 0.415 0.000
z 0.000 0.000 2.993


<r2> (average value of r2) Å2
<r2> 32.977
(<r2>)1/2 5.743