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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-131.383872
Energy at 298.15K-131.387819
HF Energy-130.997574
Nuclear repulsion energy39.258456
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/6-31+G**
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' 3917 3691 45.27      
2 A' 3538 3334 1.29      
3 A' 1716 1617 24.20      
4 A' 1433 1350 27.71      
5 A' 1183 1115 139.82      
6 A' 980 923 11.25      
7 A" 3636 3427 1.71      
8 A" 1357 1278 0.11      
9 A" 450 424 213.31      

Unscaled Zero Point Vibrational Energy (zpe) 9104.7 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 8579.4 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 CCD/6-31+G**
ABC
6.42374 0.84865 0.84715

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.010 0.706 0.000
O2 0.010 -0.736 0.000
H3 0.949 -0.947 0.000
H4 -0.551 0.947 0.812
H5 -0.551 0.947 -0.812

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44251.90131.01631.0163
O21.44250.96261.95181.9518
H31.90130.96262.54942.5494
H41.01631.95182.54941.6244
H51.01631.95182.54941.6244

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.639 O2 N1 H4 103.728
O2 N1 H5 103.728 H4 N1 H5 106.109
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability