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All results from a given calculation for H2NO (nitroxide)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.007734
HF Energy-0.007734
Nuclear repulsion energy38.121489
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 AM1
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 3438 3278 39.93      
2 A1 1954 1863 6.68      
3 A1 1735 1654 0.01      
4 B1 571i 545i 395.03      
5 B2 3424 3265 33.39      
6 B2 1386 1322 2.10      

Unscaled Zero Point Vibrational Energy (zpe) 5683.0 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 5418.8 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 AM1
ABC
11.25319 1.24003 1.11695

See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.511
O2 0.000 0.000 0.704
H3 0.000 0.862 -1.027
H4 0.000 -0.862 -1.027

Atom - Atom Distances (Å)
  N1 O2 H3 H4
N11.21571.00461.0046
O21.21571.93421.9342
H31.00461.93421.7242
H41.00461.93421.7242

picture of nitroxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 H3 120.889 O2 N1 H4 120.889
H3 N1 H4 118.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability