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All results from a given calculation for NO (Nitric oxide)

using model chemistry: HF/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-129.283053
Energy at 298.15K-129.282856
HF Energy-129.283053
Nuclear repulsion energy26.523069
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 HF/6-311G*
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 2233 2019 81.33      

Unscaled Zero Point Vibrational Energy (zpe) 1116.3 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 1009.6 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 HF/6-311G*
B
1.80864

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.521
N2 0.000 0.000 -0.596

Atom - Atom Distances (Å)
  O1 N2
O11.1173
N21.1173

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.143      
2 N 0.143      


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 -0.203 0.203
CHELPG        
AIM        
ESP 0.000 0.000 -0.232 0.232


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.498 0.000 0.000
y 0.000 -9.468 0.000
z 0.000 0.000 -11.373
Traceless
 xyz
x -0.078 0.000 0.000
y 0.000 1.468 0.000
z 0.000 0.000 -1.390
Polar
3z2-r2-2.781
x2-y2-1.031
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.718 0.000 0.000
y 0.000 0.741 0.000
z 0.000 0.000 1.796


<r2> (average value of r2) Å2
<r2> 11.185
(<r2>)1/2 3.344