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: B97D3/cc-pVQZ

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 B97D3/cc-pVQZ
 hartrees
Energy at 0K-184.653394
Energy at 298.15K-184.654641
HF Energy-184.653394
Nuclear repulsion energy60.725710
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 B97D3/cc-pVQZ
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 2296 2296 317.84 7.87 0.21 0.35
2 Σ 1309 1309 46.08 18.55 0.20 0.34
3 Π 600 600 4.28 0.20 0.75 0.86
3 Π 600 600 4.28 0.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2402.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2402.8 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 B97D3/cc-pVQZ
B
0.41981

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.203
N2 0.000 0.000 -0.070
O3 0.000 0.000 1.114

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13232.3162
N21.13231.1839
O32.31621.1839

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 B97D3/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.017      
2 N 0.204      
3 O -0.188      


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 0.135 0.135
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.116 0.000 0.000
y 0.000 -15.116 0.000
z 0.000 0.000 -18.842
Traceless
 xyz
x 1.863 0.000 0.000
y 0.000 1.863 0.000
z 0.000 0.000 -3.726
Polar
3z2-r2-7.452
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 1.669 0.000 0.000
y 0.000 1.669 0.000
z 0.000 0.000 4.610


<r2> (average value of r2) Å2
<r2> 30.296
(<r2>)1/2 5.504