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All results from a given calculation for HNO (Nitrosyl hydride)

using model chemistry: BLYP/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/6-31G
 hartrees
Energy at 0K-130.405559
Energy at 298.15K 
HF Energy-130.405559
Nuclear repulsion energy29.153013
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 BLYP/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 A' 2553 2534 260.46 205.30 0.33 0.50
2 A' 1503 1492 19.01 27.66 0.65 0.78
3 A' 1395 1384 44.33 16.73 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 2725.7 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 2704.9 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 BLYP/6-31G
ABC
17.71252 1.30335 1.21401

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.969 0.966 0.000
N2 0.065 0.606 0.000
O3 0.065 -0.651 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.09481.9196
N21.09481.2576
O31.91961.2576

picture of Nitrosyl hydride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 O3 109.186
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.246      
2 N -0.024      
3 O -0.222      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.581 0.945 0.000 1.842
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.137 -1.467 0.000
y -1.467 -12.163 0.000
z 0.000 0.000 -10.415
Traceless
 xyz
x 0.153 -1.467 0.000
y -1.467 -1.388 0.000
z 0.000 0.000 1.235
Polar
3z2-r22.469
x2-y21.027
xy-1.467
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.514 -0.586 0.000
y -0.586 2.261 0.000
z 0.000 0.000 0.724


<r2> (average value of r2) Å2
<r2> 14.922
(<r2>)1/2 3.863