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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G*
 hartrees
Energy at 0K-131.330173
Energy at 298.15K 
HF Energy-130.976138
Nuclear repulsion energy39.060748
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 MP2=FULL/6-31G*
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' 3784 3566 38.66 57.97 0.32 0.49
2 A' 3476 3275 1.07 95.85 0.13 0.24
3 A' 1729 1629 22.76 11.84 0.57 0.73
4 A' 1452 1368 21.14 5.56 0.75 0.85
5 A' 1212 1142 164.15 2.08 0.68 0.81
6 A' 957 902 9.83 10.57 0.17 0.30
7 A" 3584 3377 0.00 55.91 0.75 0.86
8 A" 1356 1278 0.03 9.47 0.75 0.86
9 A" 415 391 210.42 4.94 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8983.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8463.9 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 MP2=FULL/6-31G*
ABC
6.29443 0.84153 0.84052

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.711 0.000
O2 -0.011 -0.741 0.000
H3 -0.964 -0.931 0.000
H4 0.565 0.939 0.811
H5 0.565 0.939 -0.811

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45151.89811.02101.0210
O21.45150.97121.95221.9522
H31.89810.97122.54782.5478
H41.02101.95222.54781.6228
H51.02101.95222.54781.6228

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.303 O2 N1 H4 102.898
O2 N1 H5 102.898 H4 N1 H5 105.258
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability