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: PBEPBE/cc-pVTZ

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 PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-184.560679
Energy at 298.15K-184.561925
HF Energy-184.560679
Nuclear repulsion energy60.421032
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 PBEPBE/cc-pVTZ
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 2287 2271 292.12 6.38 0.24 0.39
2 Σ 1303 1294 40.57 17.25 0.25 0.40
3 Π 599 595 5.05 0.28 0.75 0.86
3 Π 599 595 5.05 0.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2393.2 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 2376.7 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 PBEPBE/cc-pVTZ
B
0.41561

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.209
N2 0.000 0.000 -0.070
O3 0.000 0.000 1.119

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13842.3279
N21.13841.1895
O32.32791.1895

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 PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.129      
2 N 0.288      
3 O -0.159      


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 0.170 0.170
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.160 0.000 0.000
y 0.000 -15.160 0.000
z 0.000 0.000 -18.860
Traceless
 xyz
x 1.850 0.000 0.000
y 0.000 1.850 0.000
z 0.000 0.000 -3.700
Polar
3z2-r2-7.401
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 1.416 0.000 0.000
y 0.000 1.416 0.000
z 0.000 0.000 4.476


<r2> (average value of r2) Å2
<r2> 30.520
(<r2>)1/2 5.525