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

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**
 hartrees
Energy at 0K-184.611124
Energy at 298.15K-184.612397
HF Energy-184.611124
Nuclear repulsion energy60.801283
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 mPW1PW91/6-31G**
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 2433 2315 341.59 8.85 0.25 0.39
2 Σ 1386 1319 53.85 14.35 0.26 0.42
3 Π 623 593 9.61 0.44 0.75 0.86
3 Π 623 593 9.61 0.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2532.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2409.9 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 mPW1PW91/6-31G**
B
0.42084

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.200
N2 0.000 0.000 -0.071
O3 0.000 0.000 1.113

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12912.3132
N21.12911.1842
O32.31321.1842

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.118      
2 N 0.630      
3 O -0.513      


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 -0.019 0.019
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.005 0.000 0.000
y 0.000 -15.005 0.000
z 0.000 0.000 -18.827
Traceless
 xyz
x 1.911 0.000 0.000
y 0.000 1.911 0.000
z 0.000 0.000 -3.823
Polar
3z2-r2-7.646
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 1.117 0.000 0.000
y 0.000 1.117 0.000
z 0.000 0.000 4.131


<r2> (average value of r2) Å2
<r2> 30.197
(<r2>)1/2 5.495