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

using model chemistry: BLYP/aug-cc-pCVTZ

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/aug-cc-pCVTZ
 hartrees
Energy at 0K-184.737175
Energy at 298.15K 
HF Energy-184.737175
Nuclear repulsion energy60.195718
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/aug-cc-pCVTZ
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 2219 2219 319.44 10.27 0.15 0.26
2 Σ 1256 1256 49.94 21.16 0.16 0.27
3 Π 578 578 3.09 0.06 0.75 0.86
3 Π 578 578 3.09 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2315.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2315.6 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/aug-cc-pCVTZ
B
0.41247

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/aug-cc-pCVTZ

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 -0.074
O3 0.000 0.000 1.125

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13832.3364
N21.13831.1982
O32.33641.1982

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/aug-cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.339      
2 N 0.739      
3 O -0.400      


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 0.058 0.058
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.477 0.000 0.000
y 0.000 -15.477 0.000
z 0.000 0.000 -19.247
Traceless
 xyz
x 1.885 0.000 0.000
y 0.000 1.885 0.000
z 0.000 0.000 -3.770
Polar
3z2-r2-7.540
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 2.028 0.000 0.000
y 0.000 2.028 0.000
z 0.000 0.000 4.953


<r2> (average value of r2) Å2
<r2> 30.887
(<r2>)1/2 5.558