return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: BLYP/6-311+G(3df,2p)

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 BLYP/6-311+G(3df,2p)
 hartrees
Energy at 0K-184.727444
Energy at 298.15K-184.728662
HF Energy-184.727444
Nuclear repulsion energy60.215975
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 BLYP/6-311+G(3df,2p)
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 2225 2212 320.06 10.12 0.16 0.28
2 Σ 1262 1255 48.53 19.98 0.17 0.29
3 Π 579 575 3.10 0.09 0.75 0.86
3 Π 579 575 3.10 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2321.8 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 2309.1 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 BLYP/6-311+G(3df,2p)
B
0.41276

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.212
N2 0.000 0.000 -0.073
O3 0.000 0.000 1.124

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13882.3357
N21.13881.1969
O32.33571.1969

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 BLYP/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.265      
2 N 0.651      
3 O -0.386      


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 0.074 0.074
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.506 0.000 0.000
y 0.000 -15.506 0.000
z 0.000 0.000 -19.178
Traceless
 xyz
x 1.836 0.000 0.000
y 0.000 1.836 0.000
z 0.000 0.000 -3.673
Polar
3z2-r2-7.345
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 1.936 0.000 0.000
y 0.000 1.936 0.000
z 0.000 0.000 4.903


<r2> (average value of r2) Å2
<r2> 30.871
(<r2>)1/2 5.556