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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-131.412925
Energy at 298.15K-131.416854
HF Energy-131.012794
Nuclear repulsion energy39.261457
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)/6-311G*
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' 3824 3681        
2 A' 3453 3323        
3 A' 1744 1679        
4 A' 1472 1417        
5 A' 1216 1170        
6 A' 954 918        
7 A" 3537 3405        
8 A" 1360 1309        
9 A" 429 413        

Unscaled Zero Point Vibrational Energy (zpe) 8993.6 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 8657.3 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)/6-311G*
ABC
6.40372 0.84917 0.84786

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.707 0.000
O2 -0.011 -0.736 0.000
H3 -0.948 -0.944 0.000
H4 0.555 0.943 0.813
H5 0.555 0.943 -0.813

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44261.89841.01841.0184
O21.44260.96011.94971.9497
H31.89840.96012.54642.5464
H41.01841.94972.54641.6255
H51.01841.94972.54641.6255

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.535 O2 N1 H4 103.450
O2 N1 H5 103.450 H4 N1 H5 105.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability