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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-130.483007
Energy at 298.15K-130.486901
HF Energy-130.254606
Nuclear repulsion energy37.989346
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 CID/3-21G*
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' 3579 3331 4.20      
2 A' 3380 3145 1.42      
3 A' 1749 1627 18.66      
4 A' 1431 1332 21.97      
5 A' 1163 1083 151.22      
6 A' 956 890 8.53      
7 A" 3471 3230 6.23      
8 A" 1300 1210 0.05      
9 A" 405 377 236.80      

Unscaled Zero Point Vibrational Energy (zpe) 8717.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8111.7 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 CID/3-21G*
ABC
6.13977 0.78411 0.78390

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.009 0.740 0.000
O2 0.009 -0.769 0.000
H3 0.979 -0.955 0.000
H4 -0.558 0.964 0.826
H5 -0.558 0.964 -0.826

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.50961.95321.02671.0267
O21.50960.98712.00202.0020
H31.95320.98712.59362.5936
H41.02672.00202.59361.6523
H51.02672.00202.59361.6523

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 100.866 O2 N1 H4 102.578
O2 N1 H5 102.578 H4 N1 H5 107.155
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability