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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD=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 CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-131.623522
Energy at 298.15K 
HF Energy-131.053476
Nuclear repulsion energy39.644806
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=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' 3914 3914 46.30      
2 A' 3515 3515 0.77      
3 A' 1702 1702 15.91      
4 A' 1437 1437 28.60      
5 A' 1176 1176 133.09      
6 A' 991 991 11.77      
7 A" 3596 3596 2.72      
8 A" 1366 1366 0.22      
9 A" 424 424 173.41      

Unscaled Zero Point Vibrational Energy (zpe) 9060.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9060.4 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=FULL/cc-pVQZ
ABC
6.54327 0.86674 0.86498

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.697 0.000
O2 -0.010 -0.729 0.000
H3 -0.940 -0.938 0.000
H4 0.546 0.945 0.806
H5 0.546 0.945 -0.806

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42561.88061.01001.0100
O21.42560.95351.93941.9394
H31.88060.95352.53072.5307
H41.01001.93942.53071.6111
H51.01001.93942.53071.6111

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.648 O2 N1 H4 104.250
O2 N1 H5 104.250 H4 N1 H5 105.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability