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

using model chemistry: PBEPBE/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 PBEPBE/3-21G
 hartrees
Energy at 0K-183.433999
Energy at 298.15K-183.435137
HF Energy-183.433999
Nuclear repulsion energy58.521737
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 PBEPBE/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 2050 2032 120.53 3.48 0.22 0.36
2 Σ 1118 1108 18.44 11.85 0.31 0.47
3 Π 531 527 2.69 0.26 0.75 0.86
3 Π 531 527 2.69 0.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2115.7 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 2096.4 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 PBEPBE/3-21G
B
0.38980

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.245
N2 0.000 0.000 -0.079
O3 0.000 0.000 1.158

Atom - Atom Distances (Å)
  N1 N2 O3
N11.16652.4032
N21.16651.2367
O32.40321.2367

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 PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.045      
2 N 0.272      
3 O -0.317      


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 0.036 0.036
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.035 0.000 0.000
y 0.000 -15.035 0.000
z 0.000 0.000 -18.779
Traceless
 xyz
x 1.872 0.000 0.000
y 0.000 1.872 0.000
z 0.000 0.000 -3.744
Polar
3z2-r2-7.489
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 0.703 0.000 0.000
y 0.000 0.703 0.000
z 0.000 0.000 3.955


<r2> (average value of r2) Å2
<r2> 31.795
(<r2>)1/2 5.639