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All results from a given calculation for NH2OH (hydroxylamine)

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 298.15K-0.029572
HF Energy-0.029572
Nuclear repulsion energy38.475514
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' 2811 2986 48.36      
2 A' 2615 2778 207.06      
3 A' 1587 1686 6.59      
4 A' 1440 1530 8.07      
5 A' 1228 1304 129.60      
6 A' 1178 1252 16.00      
7 A" 2776 2949 57.57      
8 A" 1309 1390 0.01      
9 A" 349 371 219.00      

Unscaled Zero Point Vibrational Energy (zpe) 7646.3 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 8123.4 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
6.19309 0.86036 0.85971

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)
N1 0.008 0.701 0.000
O2 0.008 -0.728 0.000
H3 0.991 -0.953 0.000
H4 -0.554 0.934 0.819
H5 -0.554 0.934 -0.819

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42851.92451.02081.0208
O21.42851.00901.93651.9365
H31.92451.00902.57372.5737
H41.02081.93652.57371.6389
H51.02081.93652.57371.6389

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.931 O2 N1 H4 103.231
O2 N1 H5 103.231 H4 N1 H5 106.796
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PM6 Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.287      
2 O -0.439      
3 H 0.318      
4 H 0.204      
5 H 0.204      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.508 0.522 0.000 0.729
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.140 -0.386 0.000
y -0.386 1.937 0.000
z 0.000 0.000 0.985


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000