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

using model chemistry: mPW1PW91/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-184.692531
Energy at 298.15K-184.693825
HF Energy-184.692531
Nuclear repulsion energy61.364139
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/Def2TZVPP
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 2406 2406 407.79 13.43 0.21 0.35
2 Σ 1374 1374 68.74 16.07 0.22 0.36
3 Π 640 640 6.79 0.21 0.75 0.86
3 Π 640 640 6.79 0.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2529.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2529.2 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/Def2TZVPP
B
0.42865

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.189
N2 0.000 0.000 -0.072
O3 0.000 0.000 1.103

Atom - Atom Distances (Å)
  N1 N2 O3
N11.11722.2920
N21.11721.1748
O32.29201.1748

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/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.110      
2 N 0.394      
3 O -0.283      


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 -0.031 0.031
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.126 0.000 0.000
y 0.000 -15.126 0.000
z 0.000 0.000 -19.042
Traceless
 xyz
x 1.958 0.000 0.000
y 0.000 1.958 0.000
z 0.000 0.000 -3.916
Polar
3z2-r2-7.832
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 1.487 0.000 0.000
y 0.000 1.487 0.000
z 0.000 0.000 4.484


<r2> (average value of r2) Å2
<r2> 29.928
(<r2>)1/2 5.471