return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP/6-311G*

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 B2PLYP/6-311G*
 hartrees
Energy at 0K-184.571417
Energy at 298.15K-184.572646
HF Energy-184.377767
Nuclear repulsion energy60.508166
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 B2PLYP/6-311G*
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 2279 2279 314.82 2.94 0.17 0.29
2 Σ 1311 1311 30.09 18.93 0.28 0.44
3 Π 588 588 5.90 0.19 0.75 0.86
3 Π 588 588 5.90 0.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2383.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2383.2 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 B2PLYP/6-311G*
B
0.41682

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.208
N2 0.000 0.000 -0.068
O3 0.000 0.000 1.117

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13932.3246
N21.13931.1853
O32.32461.1853

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 B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.045      
2 N 0.369      
3 O -0.324      


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 0.052 0.052
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 -19.237
Traceless
 xyz
x 2.053 0.000 0.000
y 0.000 2.053 0.000
z 0.000 0.000 -4.105
Polar
3z2-r2-8.210
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 1.077 0.000 0.000
y 0.000 1.077 0.000
z 0.000 0.000 4.346


<r2> (average value of r2) Å2
<r2> 30.526
(<r2>)1/2 5.525