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

using model chemistry: B3PW91/CEP-31G

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 B3PW91/CEP-31G
 hartrees
Energy at 0K-25.770369
Energy at 298.15K-25.770169
HF Energy-25.770369
Nuclear repulsion energy13.158632
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 B3PW91/CEP-31G
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 1793 1717 37.05      

Unscaled Zero Point Vibrational Energy (zpe) 896.7 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 858.4 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 B3PW91/CEP-31G
B
1.55117

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.563
N2 0.000 0.000 -0.643

Atom - Atom Distances (Å)
  O1 N2
O11.2065
N21.2065

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.021      
2 N -0.021      


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 -0.141 0.141
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.634 0.000 0.000
y 0.000 -9.530 0.000
z 0.000 0.000 -11.883
Traceless
 xyz
x 0.072 0.000 0.000
y 0.000 1.729 0.000
z 0.000 0.000 -1.801
Polar
3z2-r2-3.602
x2-y2-1.104
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.596 0.000 0.000
y 0.000 0.697 0.000
z 0.000 0.000 2.036


<r2> (average value of r2) Å2
<r2> 10.644
(<r2>)1/2 3.263