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

using model chemistry: BLYP/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 BLYP/3-21G*
 hartrees
Energy at 0K-183.600814
Energy at 298.15K-183.601922
HF Energy-183.600814
Nuclear repulsion energy58.257925
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 BLYP/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 2000 1987 114.53 3.84 0.22 0.36
2 Σ 1084 1077 18.73 11.46 0.31 0.47
3 Π 516 513 2.73 0.25 0.75 0.86
3 Π 516 513 2.73 0.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2058.1 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 2044.7 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 BLYP/3-21G*
B
0.38622

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.249
N2 0.000 0.000 -0.082
O3 0.000 0.000 1.165

Atom - Atom Distances (Å)
  N1 N2 O3
N11.16782.4141
N21.16781.2462
O32.41411.2462

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.039      
2 N 0.268      
3 O -0.307      


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 0.007 0.007
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.970 0.000 0.000
y 0.000 -14.970 0.000
z 0.000 0.000 -18.745
Traceless
 xyz
x 1.888 0.000 0.000
y 0.000 1.888 0.000
z 0.000 0.000 -3.775
Polar
3z2-r2-7.550
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 0.701 0.000 0.000
y 0.000 0.701 0.000
z 0.000 0.000 3.957


<r2> (average value of r2) Å2
<r2> 31.961
(<r2>)1/2 5.653