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

using model chemistry: B1B95/6-31+G**

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 B1B95/6-31+G**
 hartrees
Energy at 0K-129.855746
Energy at 298.15K-129.855548
HF Energy-129.855746
Nuclear repulsion energy25.767270
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 B1B95/6-31+G**
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 2041 1952 45.83      

Unscaled Zero Point Vibrational Energy (zpe) 1020.5 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 976.2 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 B1B95/6-31+G**
B
1.70703

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.537
N2 0.000 0.000 -0.613

Atom - Atom Distances (Å)
  O1 N2
O11.1501
N21.1501

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.125      
2 N -0.125      


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 0.096 0.096
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.661 0.000 0.000
y 0.000 -10.845 0.000
z 0.000 0.000 -11.443
Traceless
 xyz
x 1.483 0.000 0.000
y 0.000 -0.293 0.000
z 0.000 0.000 -1.189
Polar
3z2-r2-2.379
x2-y21.184
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.990 0.000 0.000
y 0.000 1.107 0.000
z 0.000 0.000 2.110


<r2> (average value of r2) Å2
<r2> 11.589
(<r2>)1/2 3.404