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

using model chemistry: ROMP2/daug-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 ROMP2/daug-cc-pVDZ
 hartrees
Energy at 0K-130.180709
Energy at 298.15K 
HF Energy-129.807127
Nuclear repulsion energy29.836473
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 ROMP2/daug-cc-pVDZ
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' 3001 3001        
2 A' 1568 1568        
3 A' 1466 1466        

Unscaled Zero Point Vibrational Energy (zpe) 3017.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3017.0 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 ROMP2/daug-cc-pVDZ
ABC
18.41017 1.36615 1.27178

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.948 0.913 0.000
N2 0.063 0.596 0.000
O3 0.063 -0.636 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.05981.8500
N21.05981.2320
O31.85001.2320

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 107.418
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.219      
2 N 0.065      
3 O -0.285      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 14.498
(<r2>)1/2 3.808