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

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

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 mPW1PW91/6-31+G**
 hartrees
Energy at 0K-184.617585
Energy at 298.15K-184.618840
HF Energy-184.617585
Nuclear repulsion energy60.775558
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 mPW1PW91/6-31+G**
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 2416 2300 403.31 13.89 0.23 0.38
2 Σ 1374 1308 68.27 17.02 0.21 0.35
3 Π 607 577 6.23 0.38 0.75 0.86
3 Π 607 577 6.23 0.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2501.4 cm-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 2380.9 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 mPW1PW91/6-31+G**
B
0.42047

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

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 -0.072
O3 0.000 0.000 1.114

Atom - Atom Distances (Å)
  N1 N2 O3
N11.12802.3142
N21.12801.1862
O32.31421.1862

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 mPW1PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.110      
2 N 0.329      
3 O -0.219      


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 -0.121 0.121
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.313 0.000 0.000
y 0.000 -15.313 0.000
z 0.000 0.000 -19.312
Traceless
 xyz
x 2.000 0.000 0.000
y 0.000 2.000 0.000
z 0.000 0.000 -3.999
Polar
3z2-r2-7.998
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 1.418 0.000 0.000
y 0.000 1.418 0.000
z 0.000 0.000 4.741


<r2> (average value of r2) Å2
<r2> 30.444
(<r2>)1/2 5.518