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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-131.539058
Energy at 298.15K-131.534930
HF Energy-130.975797
Nuclear repulsion energy40.253911
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 CBS-Q
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' 4132 4132 49.45      
2 A' 3729 3729 2.17      
3 A' 1873 1873 21.03      
4 A' 1571 1571 33.77      
5 A' 1279 1279 181.44      
6 A' 1125 1125 17.63      
7 A" 3818 3818 0.07      
8 A" 1489 1489 0.11      
9 A" 465 465 242.65      

Unscaled Zero Point Vibrational Energy (zpe) 9740.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9740.5 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 CBS-Q
ABC
6.38592 0.85391 0.85313

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.009 0.683 0.000
O2 0.009 -0.714 0.000
H3 0.919 -0.956 0.000
H4 -0.527 0.943 0.804
H5 -0.527 0.943 -0.804

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.39701.87441.00061.0006
O21.39700.94131.91811.9181
H31.87440.94132.51822.5182
H41.00061.91812.51821.6083
H51.00061.91812.51821.6083

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 104.892 O2 N1 H4 105.061
O2 N1 H5 105.061 H4 N1 H5 106.962
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability