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

using model chemistry: B3LYPultrafine/6-31+G**

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 B3LYPultrafine/6-31+G**
 hartrees
Energy at 0K-184.668295
Energy at 298.15K-184.669524
HF Energy-184.668295
Nuclear repulsion energy60.405489
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 B3LYPultrafine/6-31+G**
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 2351 2264 375.28 13.45 0.23 0.38
2 Σ 1329 1279 65.74 17.17 0.21 0.35
3 Π 587 565 5.54 0.35 0.75 0.86
3 Π 587 565 5.54 0.35 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2426.6 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 2336.1 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 B3LYPultrafine/6-31+G**
B
0.41534

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.207
N2 0.000 0.000 -0.074
O3 0.000 0.000 1.121

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13322.3283
N21.13321.1951
O32.32831.1951

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 B3LYPultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.176      
2 N 0.388      
3 O -0.211      


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 -0.140 0.140
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.422 0.000 0.000
y 0.000 -15.422 0.000
z 0.000 0.000 -19.477
Traceless
 xyz
x 2.027 0.000 0.000
y 0.000 2.027 0.000
z 0.000 0.000 -4.055
Polar
3z2-r2-8.109
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 1.451 0.000 0.000
y 0.000 1.451 0.000
z 0.000 0.000 4.831


<r2> (average value of r2) Å2
<r2> 30.771
(<r2>)1/2 5.547