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

using model chemistry: PBEPBE/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 PBEPBE/6-31G**
 hartrees
Energy at 0K-130.338478
Energy at 298.15K 
HF Energy-130.338478
Nuclear repulsion energy30.012036
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/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' 2614 2578 240.54 193.86 0.32 0.48
2 A' 1617 1595 90.79 14.00 0.74 0.85
3 A' 1513 1492 10.76 32.53 0.61 0.75

Unscaled Zero Point Vibrational Energy (zpe) 2871.4 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 2832.0 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/6-31G**
ABC
17.68635 1.39244 1.29081

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.970 0.931 0.000
N2 0.065 0.587 0.000
O3 0.065 -0.630 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.09031.8725
N21.09031.2168
O31.87251.2168

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 108.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.213      
2 N -0.009      
3 O -0.204      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.287 0.760 0.000 1.495
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.996 -1.255 0.000
y -1.255 -11.627 0.000
z 0.000 0.000 -10.346
Traceless
 xyz
x -0.010 -1.255 0.000
y -1.255 -0.956 0.000
z 0.000 0.000 0.966
Polar
3z2-r21.931
x2-y20.631
xy-1.255
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.716 -0.548 0.000
y -0.548 2.181 0.000
z 0.000 0.000 0.874


<r2> (average value of r2) Å2
<r2> 14.319
(<r2>)1/2 3.784