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

using model chemistry: PBEPBE/cc-pCVQZ

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 PBEPBE/cc-pCVQZ
 hartrees
Energy at 0K-129.822331
Energy at 298.15K 
HF Energy-129.822331
Nuclear repulsion energy25.610084
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 PBEPBE/cc-pCVQZ
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 1891 1891 31.06      

Unscaled Zero Point Vibrational Energy (zpe) 945.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 945.6 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 PBEPBE/cc-pCVQZ
B
1.68627

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.540
N2 0.000 0.000 -0.617

Atom - Atom Distances (Å)
  O1 N2
O11.1571
N21.1571

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pCVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.032      
2 N -0.032      


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 0.194 0.194
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -9.634 0.000 0.000
y 0.000 -10.779 0.000
z 0.000 0.000 -11.381
Traceless
 xyz
x 1.446 0.000 0.000
y 0.000 -0.271 0.000
z 0.000 0.000 -1.174
Polar
3z2-r2-2.349
x2-y21.145
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.160 0.000 0.000
y 0.000 1.195 0.000
z 0.000 0.000 2.089


<r2> (average value of r2) Å2
<r2> 11.618
(<r2>)1/2 3.409