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

using model chemistry: ROHF/6-31G

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 ROHF/6-31G
 hartrees
Energy at 0K-129.168693
Energy at 298.15K-129.168496
HF Energy-129.168693
Nuclear repulsion energy25.908754
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 ROHF/6-31G
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 2119 1897 86.41      

Unscaled Zero Point Vibrational Energy (zpe) 1059.3 cm-1
Scaled (by 0.8953) Zero Point Vibrational Energy (zpe) 948.4 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 ROHF/6-31G
B
1.72583

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.534
N2 0.000 0.000 -0.610

Atom - Atom Distances (Å)
  O1 N2
O11.1438
N21.1438

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.265      
2 N 0.265      


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 -0.489 0.489
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.582 0.000 0.000
y 0.000 -9.626 0.000
z 0.000 0.000 -12.058
Traceless
 xyz
x 0.260 0.000 0.000
y 0.000 1.694 0.000
z 0.000 0.000 -1.954
Polar
3z2-r2-3.909
x2-y2-0.956
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 11.601
(<r2>)1/2 3.406