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

using model chemistry: M06-2X/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-130.444959
Energy at 298.15K 
HF Energy-130.444959
Nuclear repulsion energy30.596428
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 M06-2X/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 2988 2988 90.20 234.03 0.31 0.47
2 A' 1771 1771 68.52 14.04 0.70 0.82
3 A' 1579 1579 19.44 9.31 0.33 0.49

Unscaled Zero Point Vibrational Energy (zpe) 3168.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3168.9 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 M06-2X/aug-cc-pVDZ
ABC
18.65814 1.44425 1.34049

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.944 0.909 0.000
N2 0.063 0.577 0.000
O3 0.063 -0.618 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.06001.8293
N21.06001.1955
O31.82931.1955

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 108.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.087      
2 N 0.255      
3 O -0.342      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.446 0.937 0.000 1.723
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.183 -1.495 0.000
y -1.495 -11.937 0.000
z 0.000 0.000 -10.661
Traceless
 xyz
x 0.116 -1.495 0.000
y -1.495 -1.015 0.000
z 0.000 0.000 0.899
Polar
3z2-r21.798
x2-y20.754
xy-1.495
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.084 -0.327 0.000
y -0.327 2.633 0.000
z 0.000 0.000 1.454


<r2> (average value of r2) Å2
<r2> 14.200
(<r2>)1/2 3.768