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

using model chemistry: LSDA/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 LSDA/6-31G**
 hartrees
Energy at 0K-183.716636
Energy at 298.15K-183.717891
HF Energy-183.716636
Nuclear repulsion energy60.432262
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 LSDA/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 2395 2350 257.33      
2 Σ 1368 1342 29.65      
3 Π 608 597 7.42      
3 Π 608 597 7.42      

Unscaled Zero Point Vibrational Energy (zpe) 2489.1 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 2442.6 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 LSDA/6-31G**
B
0.41578

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.210
N2 0.000 0.000 -0.067
O3 0.000 0.000 1.118

Atom - Atom Distances (Å)
  N1 N2 O3
N11.14282.3276
N21.14281.1848
O32.32761.1848

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 LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.127      
2 N 0.578      
3 O -0.451      


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 0.235 0.235
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.042 0.000 0.000
y 0.000 -15.042 0.000
z 0.000 0.000 -18.809
Traceless
 xyz
x 1.884 0.000 0.000
y 0.000 1.884 0.000
z 0.000 0.000 -3.767
Polar
3z2-r2-7.534
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 1.136 0.000 0.000
y 0.000 1.136 0.000
z 0.000 0.000 4.160


<r2> (average value of r2) Å2
<r2> 30.452
(<r2>)1/2 5.518