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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-131.340705
Energy at 298.15K-131.344626
HF Energy-130.976403
Nuclear repulsion energy39.127370
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 CCD/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' 3790 3588 30.06      
2 A' 3452 3267 1.60      
3 A' 1734 1642 21.54      
4 A' 1470 1391 23.45      
5 A' 1220 1154 158.31      
6 A' 985 932 9.09      
7 A" 3547 3357 0.77      
8 A" 1365 1292 0.00      
9 A" 419 396 207.28      

Unscaled Zero Point Vibrational Energy (zpe) 8991.0 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8510.0 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 CCD/6-31G*
ABC
6.30780 0.84545 0.84485

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.010 0.699 0.000
O2 0.010 -0.732 0.000
H3 0.954 -0.948 0.000
H4 -0.549 0.955 0.815
H5 -0.549 0.955 -0.815

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43161.89891.02081.0208
O21.43160.96841.95511.9551
H31.89890.96842.55832.5583
H41.02081.95512.55831.6300
H51.02081.95512.55831.6300

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.895 O2 N1 H4 104.487
O2 N1 H5 104.487 H4 N1 H5 105.963
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability