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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP4/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/Def2TZVPP
 hartrees
Energy at 0K-131.545664
Energy at 298.15K-131.549561
HF Energy-131.047546
Nuclear repulsion energy39.156586
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 MP4/Def2TZVPP
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' 3844 3844        
2 A' 3453 3453        
3 A' 1666 1666        
4 A' 1411 1411        
5 A' 1163 1163        
6 A' 915 915        
7 A" 3540 3540        
8 A" 1326 1326        
9 A" 414 414        

Unscaled Zero Point Vibrational Energy (zpe) 8865.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8865.1 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 MP4/Def2TZVPP
ABC
6.38735 0.84218 0.84171

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.710 0.000
O2 -0.011 -0.741 0.000
H3 -0.953 -0.930 0.000
H4 0.561 0.943 0.807
H5 0.561 0.943 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45081.89141.01691.0169
O21.45080.96031.95311.9531
H31.89140.96032.54042.5404
H41.01691.95312.54041.6148
H51.01691.95312.54041.6148

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.385 O2 N1 H4 103.237
O2 N1 H5 103.237 H4 N1 H5 105.118
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability