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

using model chemistry: TPSSh/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 TPSSh/6-31+G**
 hartrees
Energy at 0K-129.896574
Energy at 298.15K-129.896375
HF Energy-129.896574
Nuclear repulsion energy25.514793
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 TPSSh/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 1956 1882 41.90      

Unscaled Zero Point Vibrational Energy (zpe) 977.7 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 941.1 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 TPSSh/6-31+G**
B
1.67374

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.542
N2 0.000 0.000 -0.619

Atom - Atom Distances (Å)
  O1 N2
O11.1614
N21.1614

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.147      
2 N -0.147      


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 0.104 0.104
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.000 0.000 0.000
y 0.000 1.127 0.000
z 0.000 0.000 2.168


<r2> (average value of r2) Å2
<r2> 11.703
(<r2>)1/2 3.421