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

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K0.046590
HF Energy0.046590
Nuclear repulsion energy31.018306
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 PM6
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' 2636 2800 3.36      
2 A' 1786 1897 42.87      
3 A' 1440 1529 13.62      

Unscaled Zero Point Vibrational Energy (zpe) 2930.6 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 3113.5 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 PM6
ABC
21.18960 1.43542 1.34435

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.893 0.996 0.000
N2 0.060 0.568 0.000
O3 0.060 -0.621 0.000

Atom - Atom Distances (Å)
  H1 N2 O3
H11.04461.8769
N21.04461.1889
O31.87691.1889

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 114.195
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability