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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD(T)/daug-cc-pVTZ

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)/daug-cc-pVTZ
 hartrees
Energy at 0K-131.553762
Energy at 298.15K 
HF Energy-131.044495
Nuclear repulsion energy39.151578
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)/daug-cc-pVTZ
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' 3834 3834        
2 A' 3442 3442        
3 A' 1663 1663        
4 A' 1404 1404        
5 A' 1156 1156        
6 A' 926 926        
7 A" 3527 3527        
8 A" 1328 1328        
9 A" 406 406        

Unscaled Zero Point Vibrational Energy (zpe) 8842.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8842.5 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)/daug-cc-pVTZ
ABC
6.38720 0.84250 0.84224

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.709 0.000
O2 -0.011 -0.740 0.000
H3 -0.952 -0.938 0.000
H4 0.558 0.946 0.810
H5 0.558 0.946 -0.810

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44911.89771.01811.0181
O21.44910.96221.95501.9550
H31.89770.96222.54752.5475
H41.01811.95502.54751.6202
H51.01811.95502.54751.6202

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.913 O2 N1 H4 103.440
O2 N1 H5 103.440 H4 N1 H5 105.446
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability