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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-131.411481
Energy at 298.15K 
HF Energy-131.012127
Nuclear repulsion energy39.012115
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/aug-cc-pVDZ
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' 3822 3704 46.43 57.62 0.17 0.29
2 A' 3466 3359 1.64 117.58 0.07 0.13
3 A' 1644 1594 14.85 4.37 0.53 0.69
4 A' 1392 1349 23.75 2.88 0.19 0.31
5 A' 1153 1117 123.77 1.18 0.11 0.20
6 A' 911 883 11.47 11.48 0.19 0.32
7 A" 3567 3457 4.39 46.32 0.75 0.86
8 A" 1328 1287 0.10 2.18 0.75 0.86
9 A" 409 396 167.42 0.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8845.8 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8573.3 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/aug-cc-pVDZ
ABC
6.31351 0.83749 0.83721

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.712 0.000
O2 -0.011 -0.742 0.000
H3 -0.958 -0.936 0.000
H4 0.564 0.945 0.813
H5 0.564 0.945 -0.813

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45411.90091.02291.0229
O21.45410.96641.95951.9595
H31.90090.96642.55332.5533
H41.02291.95952.55331.6257
H51.02291.95952.55331.6257

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.599 O2 N1 H4 103.190
O2 N1 H5 103.190 H4 N1 H5 105.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability