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

using model chemistry: PBEPBE/3-21G

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/3-21G
 hartrees
Energy at 0K-129.593930
Energy at 298.15K 
HF Energy-129.593930
Nuclear repulsion energy28.787030
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/3-21G
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' 2410 2388 254.17 175.21 0.33 0.49
2 A' 1485 1471 12.12 26.52 0.65 0.78
3 A' 1279 1267 40.36 12.34 0.74 0.85

Unscaled Zero Point Vibrational Energy (zpe) 2586.6 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 2563.0 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/3-21G
ABC
16.89003 1.27443 1.18502

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.991 0.954 0.000
N2 0.066 0.616 0.000
O3 0.066 -0.658 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.10941.9279
N21.10941.2745
O31.92791.2745

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 107.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.248      
2 N -0.025      
3 O -0.223      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.469 0.824 0.000 1.684
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.783 -1.376 0.000
y -1.376 -11.743 0.000
z 0.000 0.000 -10.235
Traceless
 xyz
x 0.206 -1.376 0.000
y -1.376 -1.235 0.000
z 0.000 0.000 1.028
Polar
3z2-r22.057
x2-y20.961
xy-1.376
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.358 -0.557 0.000
y -0.557 2.017 0.000
z 0.000 0.000 0.599


<r2> (average value of r2) Å2
<r2> 14.902
(<r2>)1/2 3.860