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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/cc-pVTZ
 hartrees
Energy at 0K-131.521848
Energy at 298.15K-131.525767
HF Energy-131.041704
Nuclear repulsion energy39.403756
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 QCISD/cc-pVTZ
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' 3892 3719 39.92      
2 A' 3485 3330 1.08      
3 A' 1692 1616 15.12      
4 A' 1435 1371 25.81      
5 A' 1180 1128 130.40      
6 A' 971 927 10.14      
7 A" 3567 3408 0.51      
8 A" 1352 1292 0.13      
9 A" 416 397 171.40      

Unscaled Zero Point Vibrational Energy (zpe) 8994.3 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 8594.1 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 QCISD/cc-pVTZ
ABC
6.45547 0.85465 0.85442

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.010 0.695 0.000
O2 0.010 -0.730 0.000
H3 0.942 -0.941 0.000
H4 -0.543 0.956 0.808
H5 -0.543 0.956 -0.808

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42521.88331.01281.0128
O21.42520.95641.94931.9493
H31.88330.95642.54082.5408
H41.01281.94932.54081.6158
H51.01281.94932.54081.6158

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.729 O2 N1 H4 104.909
O2 N1 H5 104.909 H4 N1 H5 105.822
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability