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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-131.629423
Energy at 298.15K 
HF Energy-131.054671
Nuclear repulsion energy39.636504
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 CCSD=FULL/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pVQZ
ABC
6.54236 0.86684 0.86466

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.696 0.000
O2 -0.010 -0.729 0.000
H3 -0.940 -0.941 0.000
H4 0.544 0.947 0.807
H5 0.544 0.947 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42501.88371.01061.0106
O21.42500.95451.94061.9406
H31.88370.95452.53412.5341
H41.01061.94062.53411.6141
H51.01061.94062.53411.6141

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.884 O2 N1 H4 104.356
O2 N1 H5 104.356 H4 N1 H5 105.998
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability