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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-131.381116
Energy at 298.15K-131.384998
HF Energy-130.988645
Nuclear repulsion energy38.999772
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 CCSD(T)/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' 3874 3674        
2 A' 3479 3300        
3 A' 1694 1607        
4 A' 1430 1357        
5 A' 1191 1129        
6 A' 922 875        
7 A" 3575 3390        
8 A" 1335 1266        
9 A" 396 375        

Unscaled Zero Point Vibrational Energy (zpe) 8947.7 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8486.9 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 CCSD(T)/6-31G**
ABC
6.32917 0.83576 0.83428

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.012 0.715 0.000
O2 -0.012 -0.744 0.000
H3 -0.957 -0.933 0.000
H4 0.569 0.939 0.807
H5 0.569 0.939 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45821.90011.01991.0199
O21.45820.96431.95501.9550
H31.90010.96432.54762.5476
H41.01991.95502.54761.6147
H51.01991.95502.54761.6147

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.362 O2 N1 H4 102.728
O2 N1 H5 102.728 H4 N1 H5 104.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability