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

using model chemistry: B1B95/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-129.874681
Energy at 298.15K-129.874483
HF Energy-129.874681
Nuclear repulsion energy25.846284
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/aug-cc-pVDZ
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 2033 1948 43.93      

Unscaled Zero Point Vibrational Energy (zpe) 1016.6 cm-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 973.8 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 B1B95/aug-cc-pVDZ
B
1.71752

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.535
N2 0.000 0.000 -0.611

Atom - Atom Distances (Å)
  O1 N2
O11.1465
N21.1465

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/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.212      
2 N 0.212      


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 0.127 0.127
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.664 0.000 0.000
y 0.000 -10.848 0.000
z 0.000 0.000 -11.386
Traceless
 xyz
x 1.453 0.000 0.000
y 0.000 -0.323 0.000
z 0.000 0.000 -1.130
Polar
3z2-r2-2.261
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 1.269 0.000 0.000
y 0.000 1.401 0.000
z 0.000 0.000 2.191


<r2> (average value of r2) Å2
<r2> 11.549
(<r2>)1/2 3.398