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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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)=FULL/cc-pVDZ
 hartrees
Energy at 0K-131.396234
Energy at 298.15K-131.400092
HF Energy-130.995084
Nuclear repulsion energy39.013372
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)=FULL/cc-pVDZ
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' 3832 3691        
2 A' 3417 3292        
3 A' 1667 1606        
4 A' 1427 1374        
5 A' 1184 1140        
6 A' 912 879        
7 A" 3503 3374        
8 A" 1334 1285        
9 A" 370 357        

Unscaled Zero Point Vibrational Energy (zpe) 8823.2 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 8498.5 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)=FULL/cc-pVDZ
ABC
6.25192 0.84150 0.83849

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.014 0.711 0.000
O2 -0.014 -0.741 0.000
H3 -0.962 -0.925 0.000
H4 0.583 0.938 0.807
H5 0.583 0.938 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45261.89161.02861.0286
O21.45260.96651.95601.9560
H31.89160.96652.55132.5513
H41.02861.95602.55131.6137
H51.02861.95602.55131.6137

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 100.966 O2 N1 H4 102.717
O2 N1 H5 102.717 H4 N1 H5 103.326
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability