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

using model chemistry: B97D3/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/Def2TZVPP
 hartrees
Energy at 0K-130.459758
Energy at 298.15K 
HF Energy-130.459758
Nuclear repulsion energy30.365820
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 B97D3/Def2TZVPP
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' 2654 2618 242.79 278.49 0.32 0.48
2 A' 1608 1586 99.16 17.11 0.74 0.85
3 A' 1524 1503 13.02 34.75 0.55 0.71

Unscaled Zero Point Vibrational Energy (zpe) 2893.0 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 2853.4 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 B97D3/Def2TZVPP
ABC
18.20934 1.42437 1.32104

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.957 0.927 0.000
N2 0.064 0.579 0.000
O3 0.064 -0.623 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.07811.8559
N21.07811.2022
O31.85591.2022

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 108.831
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.135      
2 N 0.025      
3 O -0.160      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.299 0.807 0.000 1.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.173 -1.283 0.000
y -1.283 -11.866 0.000
z 0.000 0.000 -10.451
Traceless
 xyz
x -0.014 -1.283 0.000
y -1.283 -1.054 0.000
z 0.000 0.000 1.068
Polar
3z2-r22.137
x2-y20.694
xy-1.283
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.043 -0.517 0.000
y -0.517 2.539 0.000
z 0.000 0.000 1.221


<r2> (average value of r2) Å2
<r2> 14.262
(<r2>)1/2 3.777