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

using model chemistry: PBE1PBE/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 PBE1PBE/aug-cc-pCVTZ
 hartrees
Energy at 0K-184.542837
Energy at 298.15K 
HF Energy-184.542837
Nuclear repulsion energy61.324550
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 PBE1PBE/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 2402 2402 418.46 15.01 0.16 0.27
2 Σ 1372 1372 70.34 18.94 0.15 0.26
3 Π 639 639 5.27 0.07 0.75 0.86
3 Π 639 639 5.27 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2526.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2526.5 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 PBE1PBE/aug-cc-pCVTZ
B
0.42810

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.190
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.104

Atom - Atom Distances (Å)
  N1 N2 O3
N11.11802.2935
N21.11801.1755
O32.29351.1755

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 PBE1PBE/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.323      
2 N 0.762      
3 O -0.439      


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 -0.038 0.038
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.257 0.000 0.000
y 0.000 -15.257 0.000
z 0.000 0.000 -19.044
Traceless
 xyz
x 1.893 0.000 0.000
y 0.000 1.893 0.000
z 0.000 0.000 -3.786
Polar
3z2-r2-7.573
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 1.913 0.000 0.000
y 0.000 1.913 0.000
z 0.000 0.000 4.650


<r2> (average value of r2) Å2
<r2> 30.008
(<r2>)1/2 5.478