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

using model chemistry: B3LYP/Def2TZVPP

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 B3LYP/Def2TZVPP
 hartrees
Energy at 0K-184.743767
Energy at 298.15K-184.745037
HF Energy-184.743767
Nuclear repulsion energy61.051710
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 B3LYP/Def2TZVPP
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 2346 2258 383.20 13.09 0.21 0.35
2 Σ 1331 1282 66.64 15.95 0.22 0.36
3 Π 620 597 6.28 0.21 0.75 0.86
3 Π 620 597 6.28 0.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2459.0 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 2367.0 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 B3LYP/Def2TZVPP
B
0.42427

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.194
N2 0.000 0.000 -0.073
O3 0.000 0.000 1.109

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12102.3037
N21.12101.1827
O32.30371.1827

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 B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.117      
2 N 0.393      
3 O -0.276      


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 -0.050 0.050
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.256 0.000 0.000
y 0.000 -15.256 0.000
z 0.000 0.000 -19.241
Traceless
 xyz
x 1.993 0.000 0.000
y 0.000 1.993 0.000
z 0.000 0.000 -3.985
Polar
3z2-r2-7.971
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 1.505 0.000 0.000
y 0.000 1.505 0.000
z 0.000 0.000 4.552


<r2> (average value of r2) Å2
<r2> 30.226
(<r2>)1/2 5.498