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

using model chemistry: HSEh1PBE/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 HSEh1PBE/3-21G
 hartrees
Energy at 0K-183.420958
Energy at 298.15K-183.422134
HF Energy-183.420958
Nuclear repulsion energy59.473241
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 HSEh1PBE/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 2169 2089 168.96 6.51 0.23 0.38
2 Σ 1160 1117 33.95 10.24 0.31 0.47
3 Π 555 535 5.02 0.29 0.75 0.86
3 Π 555 535 5.02 0.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2219.8 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 2138.3 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 HSEh1PBE/3-21G
B
0.40247

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.223
N2 0.000 0.000 -0.081
O3 0.000 0.000 1.141

Atom - Atom Distances (Å)
  N1 N2 O3
N11.14242.3647
N21.14241.2223
O32.36471.2223

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 HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.069      
2 N 0.303      
3 O -0.371      


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 -0.215 0.215
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.018 0.000 0.000
y 0.000 -15.018 0.000
z 0.000 0.000 -19.172
Traceless
 xyz
x 2.077 0.000 0.000
y 0.000 2.077 0.000
z 0.000 0.000 -4.154
Polar
3z2-r2-8.307
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 0.678 0.000 0.000
y 0.000 0.678 0.000
z 0.000 0.000 3.874


<r2> (average value of r2) Å2
<r2> 31.189
(<r2>)1/2 5.585