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

using model chemistry: CID/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/daug-cc-pVTZ
 hartrees
Energy at 0K-130.250996
Energy at 298.15K 
HF Energy-129.842111
Nuclear repulsion energy30.807525
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 CID/daug-cc-pVTZ
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' 3141 3141 72.04      
2 A' 1769 1769 53.42      
3 A' 1624 1624 20.30      

Unscaled Zero Point Vibrational Energy (zpe) 3267.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3267.3 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 CID/daug-cc-pVTZ
ABC
19.36717 1.45956 1.35727

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.926 0.905 0.000
N2 0.062 0.574 0.000
O3 0.062 -0.615 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.04221.8135
N21.04221.1892
O31.81351.1892

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 108.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability