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

using model chemistry: HF/6-31G**

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 HF/6-31G**
 hartrees
Energy at 0K-183.680122
Energy at 298.15K-183.681462
HF Energy-183.680122
Nuclear repulsion energy61.942308
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 HF/6-31G**
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 2634 2377 490.12 33.60 0.27 0.42
2 Σ 1393 1258 164.89 5.68 0.24 0.39
3 Π 689 622 19.62 0.65 0.75 0.86
3 Π 689 622 19.62 0.65 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2702.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2439.1 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 HF/6-31G**
B
0.43644

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.173
N2 0.000 0.000 -0.081
O3 0.000 0.000 1.097

Atom - Atom Distances (Å)
  N1 N2 O3
N11.09202.2705
N21.09201.1785
O32.27051.1785

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.079      
2 N 0.665      
3 O -0.586      


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 -0.701 0.701
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.139 0.000 0.000
y 0.000 -15.139 0.000
z 0.000 0.000 -19.410
Traceless
 xyz
x 2.135 0.000 0.000
y 0.000 2.135 0.000
z 0.000 0.000 -4.271
Polar
3z2-r2-8.542
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 1.068 0.000 0.000
y 0.000 1.068 0.000
z 0.000 0.000 3.913


<r2> (average value of r2) Å2
<r2> 29.658
(<r2>)1/2 5.446