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

using model chemistry: B3LYPultrafine/6-311G*

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/6-311G*
 hartrees
Energy at 0K-184.713284
Energy at 298.15K-184.714539
HF Energy-184.713284
Nuclear repulsion energy60.882216
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/6-311G*
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 2355 2276 343.33 9.09 0.24 0.39
2 Σ 1337 1292 56.53 14.16 0.28 0.44
3 Π 608 588 8.06 0.36 0.75 0.86
3 Π 608 588 8.06 0.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2453.8 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2371.1 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/6-311G*
B
0.42195

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

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 -0.072
O3 0.000 0.000 1.112

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12622.3101
N21.12621.1839
O32.31011.1839

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/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.054      
2 N 0.387      
3 O -0.333      


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 -0.056 0.056
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.074 0.000 0.000
y 0.000 -15.074 0.000
z 0.000 0.000 -19.295
Traceless
 xyz
x 2.111 0.000 0.000
y 0.000 2.111 0.000
z 0.000 0.000 -4.221
Polar
3z2-r2-8.442
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 1.071 0.000 0.000
y 0.000 1.071 0.000
z 0.000 0.000 4.241


<r2> (average value of r2) Å2
<r2> 30.271
(<r2>)1/2 5.502