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

using model chemistry: HSEh1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-130.376415
Energy at 298.15K 
HF Energy-130.376415
Nuclear repulsion energy30.646821
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 HSEh1PBE/6-311G**
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' 2880 2766 158.37 218.19 0.35 0.51
2 A' 1733 1665 81.92 16.72 0.75 0.85
3 A' 1591 1528 8.97 18.63 0.66 0.79

Unscaled Zero Point Vibrational Energy (zpe) 3101.8 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 2979.0 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 HSEh1PBE/6-311G**
ABC
18.67371 1.44954 1.34512

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.944 0.916 0.000
N2 0.063 0.575 0.000
O3 0.063 -0.617 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.06331.8344
N21.06331.1923
O31.83441.1923

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 108.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.165      
2 N 0.004      
3 O -0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.464 0.925 0.000 1.732
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.854 -1.404 0.000
y -1.404 -11.775 0.000
z 0.000 0.000 -10.310
Traceless
 xyz
x 0.188 -1.404 0.000
y -1.404 -1.193 0.000
z 0.000 0.000 1.004
Polar
3z2-r22.009
x2-y20.921
xy-1.404
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.516 -0.446 0.000
y -0.446 2.169 0.000
z 0.000 0.000 0.904


<r2> (average value of r2) Å2
<r2> 14.010
(<r2>)1/2 3.743