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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-131.158960
Energy at 298.15K-131.162876
HF Energy-130.922888
Nuclear repulsion energy38.340478
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 CISD/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' 3725 3493 19.03      
2 A' 3500 3282 0.53      
3 A' 1738 1630 26.66      
4 A' 1421 1332 29.53      
5 A' 1146 1075 177.28      
6 A' 858 804 12.27      
7 A" 3615 3390 0.10      
8 A" 1302 1221 0.15      
9 A" 458 429 278.18      

Unscaled Zero Point Vibrational Energy (zpe) 8880.8 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8328.4 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 CISD/6-31G
ABC
6.36106 0.79940 0.79383

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.006 0.730 0.000
O2 0.006 -0.761 0.000
H3 0.952 -0.989 0.000
H4 -0.524 0.981 0.833
H5 -0.524 0.981 -0.833

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.49101.96261.01871.0187
O21.49100.97312.00182.0018
H31.96260.97312.59862.5986
H41.01872.00182.59861.6662
H51.01872.00182.59861.6662

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 103.587 O2 N1 H4 104.224
O2 N1 H5 104.224 H4 N1 H5 109.740
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability