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

using model chemistry: B1B95/daug-cc-pVDZ

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 B1B95/daug-cc-pVDZ
 hartrees
Energy at 0K-184.640394
Energy at 298.15K-184.641670
HF Energy-184.640394
Nuclear repulsion energy60.916658
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 B1B95/daug-cc-pVDZ
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 2406 2406 404.25 15.44 0.16 0.27
2 Σ 1372 1372 70.58 18.84 0.14 0.25
3 Π 619 619 4.80 0.11 0.75 0.86
3 Π 619 619 4.80 0.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2508.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2508.2 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 B1B95/daug-cc-pVDZ
B
0.42244

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/daug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.198
N2 0.000 0.000 -0.071
O3 0.000 0.000 1.111

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12692.3089
N21.12691.1820
O32.30891.1820

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 B1B95/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.631      
2 N 1.487      
3 O -0.856      


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 -0.086 0.086
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.299 0.000 0.000
y 0.000 -15.299 0.000
z 0.000 0.000 -18.977
Traceless
 xyz
x 1.839 0.000 0.000
y 0.000 1.839 0.000
z 0.000 0.000 -3.678
Polar
3z2-r2-7.355
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 1.948 0.000 0.000
y 0.000 1.948 0.000
z 0.000 0.000 4.702


<r2> (average value of r2) Å2
<r2> 30.275
(<r2>)1/2 5.502