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

using model chemistry: mPW1PW91/6-31G(2df,p)

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 mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-129.861533
Energy at 298.15K-129.861335
HF Energy-129.861533
Nuclear repulsion energy25.880296
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 mPW1PW91/6-31G(2df,p)
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 2037 1945 33.94      

Unscaled Zero Point Vibrational Energy (zpe) 1018.6 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 972.4 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 mPW1PW91/6-31G(2df,p)
B
1.72204

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.534
N2 0.000 0.000 -0.611

Atom - Atom Distances (Å)
  O1 N2
O11.1450
N21.1450

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.063      
2 N 0.063      


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 0.136 0.136
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.415 0.000 0.000
y 0.000 -10.452 0.000
z 0.000 0.000 -10.984
Traceless
 xyz
x 1.303 0.000 0.000
y 0.000 -0.252 0.000
z 0.000 0.000 -1.051
Polar
3z2-r2-2.101
x2-y21.037
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.032 0.000 0.000
y 0.000 1.003 0.000
z 0.000 0.000 1.815


<r2> (average value of r2) Å2
<r2> 11.318
(<r2>)1/2 3.364