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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-131.481491
Energy at 298.15K-131.485439
HF Energy-131.042915
Nuclear repulsion energy39.785334
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 CISD/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' 4004 3723 51.49      
2 A' 3587 3335 0.56      
3 A' 1733 1611 15.78      
4 A' 1463 1361 29.37      
5 A' 1198 1114 138.64      
6 A' 1031 959 12.99      
7 A" 3670 3412 2.01      
8 A" 1389 1291 0.19      
9 A" 429 399 178.58      

Unscaled Zero Point Vibrational Energy (zpe) 9251.4 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 8601.9 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 CISD/cc-pVTZ
ABC
6.59301 0.87321 0.87118

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.010 0.694 0.000
O2 0.010 -0.726 0.000
H3 0.937 -0.937 0.000
H4 -0.543 0.944 0.803
H5 -0.543 0.944 -0.803

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.41971.87531.00711.0071
O21.41970.95031.93421.9342
H31.87530.95032.52452.5245
H41.00711.93422.52451.6068
H51.00711.93422.52451.6068

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.809 O2 N1 H4 104.401
O2 N1 H5 104.401 H4 N1 H5 105.824
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability