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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-131.196124
Energy at 298.15K 
HF Energy-130.957870
Nuclear repulsion energy37.816231
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/SDD
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' 3651 3524 18.40 68.00 0.35 0.51
2 A' 3437 3318 1.32 99.75 0.14 0.25
3 A' 1687 1629 30.51 14.99 0.64 0.78
4 A' 1360 1313 29.64 9.92 0.71 0.83
5 A' 1111 1073 174.80 3.15 0.51 0.68
6 A' 840 811 11.92 17.86 0.14 0.24
7 A" 3577 3453 0.02 49.24 0.75 0.86
8 A" 1257 1214 0.76 12.89 0.75 0.86
9 A" 448 432 276.85 11.83 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8684.9 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 8383.5 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/SDD
ABC
6.18015 0.77631 0.77144

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.006 0.743 0.000
O2 -0.006 -0.773 0.000
H3 -0.968 -0.990 0.000
H4 0.531 0.987 0.843
H5 0.531 0.987 -0.843

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.51561.98141.02901.0290
O21.51560.98602.02412.0241
H31.98140.98602.62012.6201
H41.02902.02412.62011.6860
H51.02902.02412.62011.6860

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.696 O2 N1 H4 103.744
O2 N1 H5 103.744 H4 N1 H5 110.014
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability