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All results from a given calculation for H2NO (nitroxide)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.003632
HF Energy0.003632
Nuclear repulsion energy35.334358
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 PM3
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3576 3483 17.98      
2 A1 1737 1692 103.88      
3 A1 1612 1570 3.23      
4 B1 451i 440i 114.69      
5 B2 3500 3409 20.10      
6 B2 1221 1189 37.09      

Unscaled Zero Point Vibrational Energy (zpe) 5597.0 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 5451.5 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 PM3
ABC
11.74693 1.20899 1.09617

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.522
O2 0.000 0.000 0.713
H3 0.000 0.844 -1.027
H4 0.000 -0.844 -1.027

Atom - Atom Distances (Å)
  N1 O2 H3 H4
N11.23480.98380.9838
O21.23481.93431.9343
H30.98381.93431.6876
H40.98381.93431.6876

picture of nitroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 H3 120.939 O2 N1 H4 120.939
H3 N1 H4 118.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability