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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD(T)/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)/cc-pVDZ
 hartrees
Energy at 0K-131.392057
Energy at 298.15K-131.395913
HF Energy-130.994963
Nuclear repulsion energy38.990315
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)/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3828 3747        
2 A' 3413 3340        
3 A' 1665 1629        
4 A' 1426 1396        
5 A' 1183 1158        
6 A' 912 892        
7 A" 3497 3423        
8 A" 1333 1304        
9 A" 369 361        

Unscaled Zero Point Vibrational Energy (zpe) 8812.4 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8625.6 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)/cc-pVDZ
ABC
6.24149 0.84066 0.83758

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.014 0.712 0.000
O2 -0.014 -0.742 0.000
H3 -0.963 -0.925 0.000
H4 0.584 0.938 0.807
H5 0.584 0.938 -0.807

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45341.89241.02951.0295
O21.45340.96701.95681.9568
H31.89240.96702.55262.5526
H41.02951.95682.55261.6145
H51.02951.95682.55261.6145

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 100.947 O2 N1 H4 102.682
O2 N1 H5 102.682 H4 N1 H5 103.286
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability