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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD(T)=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-131.643746
Energy at 298.15K-131.647651
HF Energy-131.052608
Nuclear repulsion energy39.394320
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 QCISD(T)=FULL/cc-pVQZ
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' 3865 3865        
2 A' 3474 3474        
3 A' 1676 1676        
4 A' 1416 1416        
5 A' 1163 1163        
6 A' 942 942        
7 A" 3558 3558        
8 A" 1341 1341        
9 A" 412 412        

Unscaled Zero Point Vibrational Energy (zpe) 8923.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8923.2 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 QCISD(T)=FULL/cc-pVQZ
ABC
6.46734 0.85362 0.85297

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.704 0.000
O2 -0.011 -0.735 0.000
H3 -0.946 -0.934 0.000
H4 0.553 0.944 0.806
H5 0.553 0.944 -0.806

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43881.88651.01301.0130
O21.43880.95681.94621.9462
H31.88650.95682.53532.5353
H41.01301.94622.53531.6129
H51.01301.94622.53531.6129

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.022 O2 N1 H4 103.719
O2 N1 H5 103.719 H4 N1 H5 105.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability