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

using model chemistry: BLYP/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-184.732222
Energy at 298.15K-184.733432
HF Energy-184.732222
Nuclear repulsion energy60.186603
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/daug-cc-pVTZ
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 2218 2218 318.40 10.29 0.16 0.27
2 Σ 1255 1255 50.23 21.40 0.14 0.25
3 Π 576 576 3.02 0.08 0.75 0.86
3 Π 576 576 3.02 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2311.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2311.9 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 BLYP/daug-cc-pVTZ
B
0.41235

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

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
N11.13832.3368
N21.13831.1985
O32.33681.1985

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/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -1.139      
2 N 1.726      
3 O -0.588      


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 0.060 0.060
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.483 0.000 0.000
y 0.000 -15.483 0.000
z 0.000 0.000 -19.236
Traceless
 xyz
x 1.876 0.000 0.000
y 0.000 1.876 0.000
z 0.000 0.000 -3.753
Polar
3z2-r2-7.505
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 2.072 0.000 0.000
y 0.000 2.072 0.000
z 0.000 0.000 4.951


<r2> (average value of r2) Å2
<r2> 30.894
(<r2>)1/2 5.558