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

using model chemistry: wB97X-D/aug-cc-pVDZ

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 wB97X-D/aug-cc-pVDZ
 hartrees
Energy at 0K-184.626030
Energy at 298.15K-184.627296
HF Energy-184.626030
Nuclear repulsion energy60.838881
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 wB97X-D/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2392 2290 416.54 16.72 0.18 0.30
2 Σ 1365 1307 75.31 17.75 0.16 0.28
3 Π 613 586 5.09 0.09 0.75 0.86
3 Π 613 586 5.09 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2491.2 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 2384.9 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 wB97X-D/aug-cc-pVDZ
B
0.42135

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.199
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.112

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12732.3118
N21.12731.1845
O32.31181.1845

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 wB97X-D/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.023      
2 N 0.401      
3 O -0.424      


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 -0.125 0.125
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.315 0.000 0.000
y 0.000 -15.315 0.000
z 0.000 0.000 -19.028
Traceless
 xyz
x 1.856 0.000 0.000
y 0.000 1.856 0.000
z 0.000 0.000 -3.712
Polar
3z2-r2-7.425
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 1.868 0.000 0.000
y 0.000 1.868 0.000
z 0.000 0.000 4.755


<r2> (average value of r2) Å2
<r2> 30.344
(<r2>)1/2 5.509