return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B1B95/LANL2DZ

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 B1B95/LANL2DZ
 hartrees
Energy at 0K-129.820949
Energy at 298.15K-129.820750
HF Energy-129.820949
Nuclear repulsion energy24.921937
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 B1B95/LANL2DZ
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 1830 1830 41.39      

Unscaled Zero Point Vibrational Energy (zpe) 914.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 914.9 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 B1B95/LANL2DZ
B
1.59687

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/LANL2DZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.555
N2 0.000 0.000 -0.634

Atom - Atom Distances (Å)
  O1 N2
O11.1891
N21.1891

picture of Nitric oxide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.079      
2 N 0.079      


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 -0.098 0.098
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.551 0.000 0.000
y 0.000 -9.454 0.000
z 0.000 0.000 -11.870
Traceless
 xyz
x 0.112 0.000 0.000
y 0.000 1.756 0.000
z 0.000 0.000 -1.868
Polar
3z2-r2-3.736
x2-y2-1.096
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.593 0.000 0.000
y 0.000 0.681 0.000
z 0.000 0.000 1.958


<r2> (average value of r2) Å2
<r2> 11.915
(<r2>)1/2 3.452