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

using model chemistry: HSEh1PBE/STO-3G

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 HSEh1PBE/STO-3G
 hartrees
Energy at 0K-128.030787
Energy at 298.15K-128.030586
HF Energy-128.030787
Nuclear repulsion energy24.095834
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 HSEh1PBE/STO-3G
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 1915 1691 8.27      

Unscaled Zero Point Vibrational Energy (zpe) 957.6 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 845.6 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 HSEh1PBE/STO-3G
B
1.49276

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.574
N2 0.000 0.000 -0.656

Atom - Atom Distances (Å)
  O1 N2
O11.2298
N21.2298

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.015      
2 N 0.015      


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 0.337 0.337
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.301 0.000 0.000
y 0.000 -8.425 0.000
z 0.000 0.000 -10.561
Traceless
 xyz
x 0.192 0.000 0.000
y 0.000 1.506 0.000
z 0.000 0.000 -1.698
Polar
3z2-r2-3.396
x2-y2-0.876
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.242 0.000 0.000
y 0.000 0.362 0.000
z 0.000 0.000 1.041


<r2> (average value of r2) Å2
<r2> 11.536
(<r2>)1/2 3.396