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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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 PBEPBEultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-184.502089
Energy at 298.15K-184.503337
HF Energy-184.502089
Nuclear repulsion energy60.210876
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 PBEPBEultrafine/6-31G(2df,p)
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 2302 2279 251.36 4.48 0.25 0.41
2 Σ 1314 1300 34.01 16.71 0.22 0.36
3 Π 603 597 5.10 0.31 0.75 0.86
3 Π 603 597 5.10 0.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2410.8 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 2386.0 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 PBEPBEultrafine/6-31G(2df,p)
B
0.41273

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.214
N2 0.000 0.000 -0.069
O3 0.000 0.000 1.122

Atom - Atom Distances (Å)
  N1 N2 O3
N11.14432.3361
N21.14431.1918
O32.33611.1918

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 PBEPBEultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.242      
2 N 0.612      
3 O -0.370      


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 0.255 0.255
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.997 0.000 0.000
y 0.000 -14.997 0.000
z 0.000 0.000 -18.435
Traceless
 xyz
x 1.719 0.000 0.000
y 0.000 1.719 0.000
z 0.000 0.000 -3.439
Polar
3z2-r2-6.877
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 1.467 0.000 0.000
y 0.000 1.467 0.000
z 0.000 0.000 4.222


<r2> (average value of r2) Å2
<r2> 30.505
(<r2>)1/2 5.523