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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/3-21G
 hartrees
Energy at 0K-183.603253
Energy at 298.15K-183.604402
HF Energy-183.603253
Nuclear repulsion energy59.129880
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 B3LYPultrafine/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 2114 2040 154.00 6.41 0.23 0.37
2 Σ 1123 1083 31.57 10.08 0.31 0.47
3 Π 538 519 4.64 0.27 0.75 0.86
3 Π 538 519 4.64 0.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2156.5 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 2080.8 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 B3LYPultrafine/3-21G
B
0.39777

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.230
N2 0.000 0.000 -0.083
O3 0.000 0.000 1.149

Atom - Atom Distances (Å)
  N1 N2 O3
N11.14632.3785
N21.14631.2322
O32.37851.2322

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 B3LYPultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.060      
2 N 0.294      
3 O -0.354      


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 -0.203 0.203
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.964 0.000 0.000
y 0.000 -14.964 0.000
z 0.000 0.000 -19.078
Traceless
 xyz
x 2.057 0.000 0.000
y 0.000 2.057 0.000
z 0.000 0.000 -4.114
Polar
3z2-r2-8.229
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 0.681 0.000 0.000
y 0.000 0.681 0.000
z 0.000 0.000 3.884


<r2> (average value of r2) Å2
<r2> 31.394
(<r2>)1/2 5.603