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

using model chemistry: B3LYP/CEP-31G*

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/CEP-31G*
 hartrees
Energy at 0K-35.709316
Energy at 298.15K-35.710502
HF Energy-35.709316
Nuclear repulsion energy31.174394
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/CEP-31G*
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 2319 2240 314.55 9.86 0.34 0.50
2 Σ 1297 1252 60.71 14.93 0.29 0.44
3 Π 559 540 5.06 0.56 0.75 0.86
3 Π 559 540 5.06 0.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2367.2 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 2286.0 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/CEP-31G*
B
0.39975

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.232
N2 0.000 0.000 -0.073
O3 0.000 0.000 1.142

Atom - Atom Distances (Å)
  N1 N2 O3
N11.15872.3735
N21.15871.2148
O32.37351.2148

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 B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.341      
2 N 0.263      
3 O 0.078      


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 -0.156 0.156
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.132 0.000 0.000
y 0.000 -15.132 0.000
z 0.000 0.000 -19.001
Traceless
 xyz
x 1.935 0.000 0.000
y 0.000 1.935 0.000
z 0.000 0.000 -3.870
Polar
3z2-r2-7.739
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 1.159 0.000 0.000
y 0.000 1.159 0.000
z 0.000 0.000 4.630


<r2> (average value of r2) Å2
<r2> 25.691
(<r2>)1/2 5.069