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

using model chemistry: LSDA/TZVP

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 LSDA/TZVP
 hartrees
Energy at 0K-183.788338
Energy at 298.15K-183.789579
HF Energy-183.788338
Nuclear repulsion energy60.999517
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 LSDA/TZVP
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 2375 2348 332.60      
2 Σ 1359 1343 41.78      
3 Π 592 585 4.98      
3 Π 592 585 4.98      

Unscaled Zero Point Vibrational Energy (zpe) 2459.0 cm-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 2430.5 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 LSDA/TZVP
B
0.42362

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.198
N2 0.000 0.000 -0.068
O3 0.000 0.000 1.108

Atom - Atom Distances (Å)
  N1 N2 O3
N11.13022.3059
N21.13021.1757
O32.30591.1757

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 LSDA/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.238      
2 N 0.395      
3 O -0.157      


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 0.148 0.148
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.292 0.000 0.000
y 0.000 -15.292 0.000
z 0.000 0.000 -19.622
Traceless
 xyz
x 2.165 0.000 0.000
y 0.000 2.165 0.000
z 0.000 0.000 -4.330
Polar
3z2-r2-8.660
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 1.317 0.000 0.000
y 0.000 1.317 0.000
z 0.000 0.000 4.674


<r2> (average value of r2) Å2
<r2> 30.351
(<r2>)1/2 5.509