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

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G
 hartrees
Energy at 0K-35.619287
Energy at 298.15K-35.620317
HF Energy-35.619287
Nuclear repulsion energy30.568308
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 wB97X-D/CEP-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 2186 2186 218.50 16.84 0.30 0.47
2 Σ 1176 1176 55.72 11.17 0.34 0.50
3 Π 460 460 2.44 0.36 0.75 0.86
3 Π 460 460 2.44 0.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2140.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2140.8 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 wB97X-D/CEP-31G
B
0.38430

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.251
N2 0.000 0.000 -0.084
O3 0.000 0.000 1.169

Atom - Atom Distances (Å)
  N1 N2 O3
N11.16712.4198
N21.16711.2528
O32.41981.2528

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 wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.239      
2 N 0.217      
3 O 0.022      


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 -0.603 0.603
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.275 0.000 0.000
y 0.000 -15.275 0.000
z 0.000 0.000 -20.247
Traceless
 xyz
x 2.486 0.000 0.000
y 0.000 2.486 0.000
z 0.000 0.000 -4.972
Polar
3z2-r2-9.943
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 0.935 0.000 0.000
y 0.000 0.935 0.000
z 0.000 0.000 4.887


<r2> (average value of r2) Å2
<r2> 26.633
(<r2>)1/2 5.161