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

using model chemistry: LSDA/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-183.801687
Energy at 298.15K 
HF Energy-183.801687
Nuclear repulsion energy61.061802
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/aug-cc-pCVTZ
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 2362 2362 342.87 8.43 0.14 0.24
2 Σ 1355 1355 43.06 21.78 0.15 0.27
3 Π 619 619 4.09 0.06 0.75 0.86
3 Π 619 619 4.09 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2476.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2476.7 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/aug-cc-pCVTZ
B
0.42448

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/aug-cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.197
N2 0.000 0.000 -0.068
O3 0.000 0.000 1.107

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12852.3035
N21.12851.1750
O32.30351.1750

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/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.385      
2 N 0.850      
3 O -0.465      


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 0.194 0.194
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.362 0.000 0.000
y 0.000 -15.362 0.000
z 0.000 0.000 -19.158
Traceless
 xyz
x 1.898 0.000 0.000
y 0.000 1.898 0.000
z 0.000 0.000 -3.796
Polar
3z2-r2-7.591
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 1.983 0.000 0.000
y 0.000 1.983 0.000
z 0.000 0.000 4.771


<r2> (average value of r2) Å2
<r2> 30.243
(<r2>)1/2 5.499