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

using model chemistry: PBE1PBE/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBE1PBE/TZVP
 hartrees
Energy at 0K-130.377843
Energy at 298.15K 
HF Energy-130.377843
Nuclear repulsion energy30.660925
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 PBE1PBE/TZVP
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' 2889 2772 166.85 255.22 0.35 0.52
2 A' 1721 1652 90.91 21.28 0.74 0.85
3 A' 1579 1515 5.45 23.59 0.62 0.76

Unscaled Zero Point Vibrational Energy (zpe) 3094.7 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 2969.7 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 PBE1PBE/TZVP
ABC
18.72621 1.45051 1.34623

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.943 0.918 0.000
N2 0.063 0.574 0.000
O3 0.063 -0.617 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.06311.8355
N21.06311.1915
O31.83551.1915

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 108.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.155      
2 N -0.048      
3 O -0.107      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.504 0.914 0.000 1.760
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.109 -1.450 0.000
y -1.450 -12.023 0.000
z 0.000 0.000 -10.436
Traceless
 xyz
x 0.121 -1.450 0.000
y -1.450 -1.250 0.000
z 0.000 0.000 1.130
Polar
3z2-r22.260
x2-y20.914
xy-1.450
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.745 -0.471 0.000
y -0.471 2.373 0.000
z 0.000 0.000 1.025


<r2> (average value of r2) Å2
<r2> 14.137
(<r2>)1/2 3.760