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

using model chemistry: HSEh1PBE/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 HSEh1PBE/cc-pCVDZ
 hartrees
Energy at 0K-129.777099
Energy at 298.15K-129.776901
HF Energy-129.777099
Nuclear repulsion energy25.846248
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 HSEh1PBE/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 2052 2052 36.78      

Unscaled Zero Point Vibrational Energy (zpe) 1026.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1026.2 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 HSEh1PBE/cc-pCVDZ
B
1.71751

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pCVDZ

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 HSEh1PBE/cc-pCVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.038      
2 N 0.038      


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 0.073 0.073
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.409 0.000 0.000
y 0.000 -9.334 0.000
z 0.000 0.000 -11.130
Traceless
 xyz
x -0.178 0.000 0.000
y 0.000 1.436 0.000
z 0.000 0.000 -1.258
Polar
3z2-r2-2.516
x2-y2-1.076
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.689 0.000 0.000
y 0.000 0.745 0.000
z 0.000 0.000 1.741


<r2> (average value of r2) Å2
<r2> 11.335
(<r2>)1/2 3.367