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

using model chemistry: PBE1PBE/daug-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 PBE1PBE/daug-cc-pVTZ
 hartrees
Energy at 0K-184.539738
Energy at 298.15K-184.541027
HF Energy-184.539738
Nuclear repulsion energy61.312526
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 PBE1PBE/daug-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 2403 2403 417.63 15.04 0.16 0.28
2 Σ 1371 1371 70.55 19.15 0.14 0.25
3 Π 637 637 5.17 0.10 0.75 0.86
3 Π 637 637 5.17 0.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2523.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2523.7 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 PBE1PBE/daug-cc-pVTZ
B
0.42793

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/daug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.190
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.104

Atom - Atom Distances (Å)
  N1 N2 O3
N11.11812.2939
N21.11811.1758
O32.29391.1758

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 PBE1PBE/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -1.118      
2 N 1.674      
3 O -0.555      


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 -0.036 0.036
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.260 0.000 0.000
y 0.000 -15.260 0.000
z 0.000 0.000 -19.036
Traceless
 xyz
x 1.888 0.000 0.000
y 0.000 1.888 0.000
z 0.000 0.000 -3.776
Polar
3z2-r2-7.552
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 1.944 0.000 0.000
y 0.000 1.944 0.000
z 0.000 0.000 4.649


<r2> (average value of r2) Å2
<r2> 30.015
(<r2>)1/2 5.479