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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-131.567465
Energy at 298.15K-131.571365
HF Energy-131.041137
Nuclear repulsion energy39.265798
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=FULL/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' 3864 3720        
2 A' 3470 3341        
3 A' 1671 1609        
4 A' 1416 1363        
5 A' 1168 1125        
6 A' 925 891        
7 A" 3554 3422        
8 A" 1330 1281        
9 A" 409 394        

Unscaled Zero Point Vibrational Energy (zpe) 8903.3 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8573.0 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=FULL/cc-pVTZ
ABC
6.41610 0.84740 0.84699

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.708 0.000
O2 -0.011 -0.738 0.000
H3 -0.951 -0.928 0.000
H4 0.559 0.941 0.806
H5 0.559 0.941 -0.806

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44591.88651.01461.0146
O21.44590.95911.94821.9482
H31.88650.95912.53482.5348
H41.01461.94822.53481.6116
H51.01461.94822.53481.6116

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.401 O2 N1 H4 103.309
O2 N1 H5 103.309 H4 N1 H5 105.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability