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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: QCISD(TQ)/aug-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 QCISD(TQ)/aug-cc-pVDZ
 hartrees
Energy at 0K-131.436999
Energy at 298.15K-131.440876
HF Energy-131.011182
Nuclear repulsion energy38.810467
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(TQ)/aug-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' 3800 3800        
2 A' 3409 3409        
3 A' 1636 1636        
4 A' 1396 1396        
5 A' 1152 1152        
6 A' 886 886        
7 A" 3498 3498        
8 A" 1316 1316        
9 A" 399 399        

Unscaled Zero Point Vibrational Energy (zpe) 8745.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8745.4 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 QCISD(TQ)/aug-cc-pVDZ
ABC
6.26570 0.82768 0.82702

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.012 0.717 0.000
O2 -0.012 -0.747 0.000
H3 -0.959 -0.943 0.000
H4 0.570 0.947 0.814
H5 0.570 0.947 -0.814

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.46391.91121.02731.0273
O21.46390.96731.96731.9673
H31.91120.96732.56392.5639
H41.02731.96732.56391.6290
H51.02731.96732.56391.6290

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.695 O2 N1 H4 102.905
O2 N1 H5 102.905 H4 N1 H5 104.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability