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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31+G**
 hartrees
Energy at 0K-131.396387
Energy at 298.15K-131.400309
HF Energy-130.996324
Nuclear repulsion energy38.965540
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)/6-31+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' 3864 3708        
2 A' 3489 3348        
3 A' 1691 1623        
4 A' 1411 1354        
5 A' 1170 1123        
6 A' 915 878        
7 A" 3589 3444        
8 A" 1329 1275        
9 A" 442 424        

Unscaled Zero Point Vibrational Energy (zpe) 8950.1 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 8588.5 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)/6-31+G**
ABC
6.34619 0.83310 0.83262

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.715 0.000
O2 -0.011 -0.744 0.000
H3 -0.955 -0.945 0.000
H4 0.558 0.946 0.814
H5 0.558 0.946 -0.814

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45871.90941.01941.0194
O21.45870.96561.96031.9603
H31.90940.96562.55512.5551
H41.01941.96032.55511.6270
H51.01941.96032.55511.6270

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.000 O2 N1 H4 103.132
O2 N1 H5 103.132 H4 N1 H5 105.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability