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/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-129.911294
Energy at 298.15K-129.911096
HF Energy-129.911294
Nuclear repulsion energy26.047181
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/aug-cc-pVQZ
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 2029 2029 44.51      

Unscaled Zero Point Vibrational Energy (zpe) 1014.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1014.2 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 B1B95/aug-cc-pVQZ
B
1.74432

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.531
N2 0.000 0.000 -0.607

Atom - Atom Distances (Å)
  O1 N2
O11.1377
N21.1377

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/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.179      
2 N 0.179      


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 0.153 0.153
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.760 0.000 0.000
y 0.000 -9.625 0.000
z 0.000 0.000 -11.360
Traceless
 xyz
x -0.268 0.000 0.000
y 0.000 1.435 0.000
z 0.000 0.000 -1.167
Polar
3z2-r2-2.334
x2-y2-1.135
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.511 0.000 0.000
y 0.000 1.358 0.000
z 0.000 0.000 2.231


<r2> (average value of r2) Å2
<r2> 11.441
(<r2>)1/2 3.383