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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD(T)=FULL/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)=FULL/cc-pVTZ
 hartrees
Energy at 0K-131.565689
Energy at 298.15K-131.569596
HF Energy-131.041438
Nuclear repulsion energy39.335226
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)=FULL/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' 3874 3711        
2 A' 3473 3327        
3 A' 1677 1606        
4 A' 1422 1362        
5 A' 1170 1121        
6 A' 939 900        
7 A" 3554 3404        
8 A" 1336 1280        
9 A" 412 395        

Unscaled Zero Point Vibrational Energy (zpe) 8928.0 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 8553.0 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)=FULL/cc-pVTZ
ABC
6.43679 0.85083 0.85075

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.705 0.000
O2 -0.011 -0.736 0.000
H3 -0.949 -0.930 0.000
H4 0.558 0.942 0.806
H5 0.558 0.942 -0.806

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44191.88561.01411.0141
O21.44190.95821.94671.9467
H31.88560.95822.53482.5348
H41.01411.94672.53481.6115
H51.01411.94672.53481.6115

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.658 O2 N1 H4 103.491
O2 N1 H5 103.491 H4 N1 H5 105.216
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability