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

using model chemistry: CID/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 CID/Def2TZVPP
 hartrees
Energy at 0K-130.245726
Energy at 298.15K 
HF Energy-129.845613
Nuclear repulsion energy30.830163
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/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' 3138 3138 82.66      
2 A' 1773 1773 52.67      
3 A' 1629 1629 20.04      

Unscaled Zero Point Vibrational Energy (zpe) 3270.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3270.0 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 CID/Def2TZVPP
ABC
19.37028 1.46197 1.35937

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.926 0.905 0.000
N2 0.062 0.573 0.000
O3 0.062 -0.615 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.04211.8124
N21.04211.1882
O31.81241.1882

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 108.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability