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

using model chemistry: M06-2X/Def2TZVPP

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 M06-2X/Def2TZVPP
 hartrees
Energy at 0K-129.895321
Energy at 298.15K-129.895124
HF Energy-129.895321
Nuclear repulsion energy26.088144
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 M06-2X/Def2TZVPP
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 2080 2080 48.07      

Unscaled Zero Point Vibrational Energy (zpe) 1039.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1039.8 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 M06-2X/Def2TZVPP
B
1.74981

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.530
N2 0.000 0.000 -0.606

Atom - Atom Distances (Å)
  O1 N2
O11.1359
N21.1359

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.042      
2 N 0.042      


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 0.124 0.124
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.739 0.000 0.000
y 0.000 -9.627 0.000
z 0.000 0.000 -11.330
Traceless
 xyz
x -0.260 0.000 0.000
y 0.000 1.408 0.000
z 0.000 0.000 -1.147
Polar
3z2-r2-2.294
x2-y2-1.112
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.084 0.000 0.000
y 0.000 1.036 0.000
z 0.000 0.000 2.002


<r2> (average value of r2) Å2
<r2> 11.416
(<r2>)1/2 3.379