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

using model chemistry: mPW1PW91/STO-3G

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 mPW1PW91/STO-3G
 hartrees
Energy at 0K-182.128502
Energy at 298.15K-182.129427
HF Energy-182.128502
Nuclear repulsion energy56.767192
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 mPW1PW91/STO-3G
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 2276 2001 28.10 1.49 0.19 0.33
2 Σ 1252 1100 7.89 9.71 0.27 0.43
3 Π 446 392 1.73 0.12 0.75 0.86
3 Π 446 392 1.73 0.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2210.0 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 1942.4 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 mPW1PW91/STO-3G
B
0.36686

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.286
N2 0.000 0.000 -0.075
O3 0.000 0.000 1.191

Atom - Atom Distances (Å)
  N1 N2 O3
N11.21162.4777
N21.21161.2661
O32.47771.2661

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 mPW1PW91/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.037      
2 N 0.088      
3 O -0.051      


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 0.398 0.398
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -13.853 0.000 0.000
y 0.000 -13.853 0.000
z 0.000 0.000 -17.179
Traceless
 xyz
x 1.663 0.000 0.000
y 0.000 1.663 0.000
z 0.000 0.000 -3.326
Polar
3z2-r2-6.651
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 0.404 0.000 0.000
y 0.000 0.404 0.000
z 0.000 0.000 2.931


<r2> (average value of r2) Å2
<r2> 32.321
(<r2>)1/2 5.685