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

using model chemistry: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-183.700072
Energy at 298.15K-183.701429
HF Energy-183.700072
Nuclear repulsion energy62.154432
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/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 2633 2391 499.54 31.65 0.28 0.43
2 Σ 1408 1279 168.91 5.52 0.28 0.44
3 Π 702 638 19.41 0.57 0.75 0.86
3 Π 702 638 19.41 0.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2723.1 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 2472.6 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/cc-pVDZ
B
0.43953

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.170
N2 0.000 0.000 -0.079
O3 0.000 0.000 1.093

Atom - Atom Distances (Å)
  N1 N2 O3
N11.09152.2627
N21.09151.1712
O32.26271.1712

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.054      
2 N 0.443      
3 O -0.389      


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 -0.686 0.686
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.020 0.000 0.000
y 0.000 -15.020 0.000
z 0.000 0.000 -19.493
Traceless
 xyz
x 2.237 0.000 0.000
y 0.000 2.237 0.000
z 0.000 0.000 -4.474
Polar
3z2-r2-8.947
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 0.970 0.000 0.000
y 0.000 0.970 0.000
z 0.000 0.000 3.872


<r2> (average value of r2) Å2
<r2> 29.490
(<r2>)1/2 5.430