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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-131.423064
Energy at 298.15K 
HF Energy-131.013599
Nuclear repulsion energy39.468792
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/6-311G*
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' 3871 3666 30.96 49.38 0.35 0.52
2 A' 3526 3340 1.25 86.01 0.14 0.24
3 A' 1762 1669 31.01 9.31 0.69 0.82
4 A' 1472 1394 29.81 4.69 0.75 0.86
5 A' 1216 1152 158.87 1.16 0.70 0.82
6 A' 987 934 11.12 11.12 0.18 0.31
7 A" 3621 3430 0.15 52.19 0.75 0.86
8 A" 1376 1303 0.07 9.05 0.75 0.86
9 A" 444 420 227.53 4.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9137.4 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8654.1 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 MP2=FULL/6-311G*
ABC
6.46572 0.85948 0.85741

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.701 0.000
O2 -0.010 -0.732 0.000
H3 -0.945 -0.940 0.000
H4 0.547 0.944 0.811
H5 0.547 0.944 -0.811

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43291.88931.01381.0138
O21.43290.95821.94311.9431
H31.88930.95822.53682.5368
H41.01381.94312.53681.6229
H51.01381.94312.53681.6229

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.579 O2 N1 H4 103.841
O2 N1 H5 103.841 H4 N1 H5 106.347
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability