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

using model chemistry: BLYP/3-21G*

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 BLYP/3-21G*
 hartrees
Energy at 0K-129.140741
Energy at 298.15K-129.140536
HF Energy-129.140741
Nuclear repulsion energy24.313312
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/3-21G*
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 1517 1507 10.75      

Unscaled Zero Point Vibrational Energy (zpe) 758.4 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 753.4 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 BLYP/3-21G*
B
1.51982

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.569
N2 0.000 0.000 -0.650

Atom - Atom Distances (Å)
  O1 N2
O11.2188
N21.2188

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.179      
2 N 0.179      


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 0.002 0.002
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.302 0.000 0.000
y 0.000 -9.270 0.000
z 0.000 0.000 -11.321
Traceless
 xyz
x -0.006 0.000 0.000
y 0.000 1.542 0.000
z 0.000 0.000 -1.536
Polar
3z2-r2-3.071
x2-y2-1.032
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.445 0.000 0.000
y 0.000 0.571 0.000
z 0.000 0.000 1.660


<r2> (average value of r2) Å2
<r2> 11.978
(<r2>)1/2 3.461