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

using model chemistry: HF/cc-pCVDZ

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 HF/cc-pCVDZ
 hartrees
Energy at 0K-129.263000
Energy at 298.15K-129.262803
HF Energy-129.263000
Nuclear repulsion energy26.450929
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 HF/cc-pCVDZ
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 2248 2060 76.92      

Unscaled Zero Point Vibrational Energy (zpe) 1123.8 cm-1
Scaled (by 0.9163) Zero Point Vibrational Energy (zpe) 1029.8 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 HF/cc-pCVDZ
B
1.79882

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pCVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.523
N2 0.000 0.000 -0.598

Atom - Atom Distances (Å)
  O1 N2
O11.1203
N21.1203

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.112      
2 N 0.112      


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 -0.213 0.213
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.431 0.000 0.000
y 0.000 -9.414 0.000
z 0.000 0.000 -11.245
Traceless
 xyz
x -0.101 0.000 0.000
y 0.000 1.424 0.000
z 0.000 0.000 -1.323
Polar
3z2-r2-2.646
x2-y2-1.017
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.679 0.000 0.000
y 0.000 0.719 0.000
z 0.000 0.000 1.735


<r2> (average value of r2) Å2
<r2> 11.159
(<r2>)1/2 3.340