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All results from a given calculation for N2 (Nitrogen diatomic)

using model chemistry: BLYP/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at BLYP/SDD
 hartrees
Energy at 0K-109.473827
Energy at 298.15K-109.473824
HF Energy-109.473827
Nuclear repulsion energy22.564523
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/SDD
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 2136 2124 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1067.8 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 1061.9 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/SDD
B
1.82331

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.575
N2 0.000 0.000 -0.575

Atom - Atom Distances (Å)
  N1 N2
N11.1491
N21.1491

picture of Nitrogen diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.000      
2 N 0.000      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.010 0.000 0.000
y 0.000 -10.010 0.000
z 0.000 0.000 -12.482
Traceless
 xyz
x 1.236 0.000 0.000
y 0.000 1.236 0.000
z 0.000 0.000 -2.472
Polar
3z2-r2-4.945
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 0.828 0.000 0.000
y 0.000 0.828 0.000
z 0.000 0.000 2.154


<r2> (average value of r2) Å2
<r2> 11.389
(<r2>)1/2 3.375