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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-311G*
 hartrees
Energy at 0K-131.399918
Energy at 298.15K-131.403872
HF Energy-131.013809
Nuclear repulsion energy39.536367
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 CCD/6-311G*
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' 3881 3707 21.15      
2 A' 3503 3346 2.17      
3 A' 1767 1688 28.12      
4 A' 1492 1425 30.67      
5 A' 1225 1170 151.32      
6 A' 1017 971 10.15      
7 A" 3586 3425 0.31      
8 A" 1385 1323 0.00      
9 A" 441 421 222.79      

Unscaled Zero Point Vibrational Energy (zpe) 9148.2 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8737.4 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 CCD/6-311G*
ABC
6.47886 0.86372 0.86138

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.010 0.699 0.000
O2 0.010 -0.729 0.000
H3 0.942 -0.947 0.000
H4 -0.548 0.944 0.812
H5 -0.548 0.944 -0.812

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42791.89091.01531.0153
O21.42790.95701.94161.9416
H31.89090.95702.54052.5405
H41.01531.94162.54051.6231
H51.01531.94162.54051.6231

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 103.131 O2 N1 H4 103.971
O2 N1 H5 103.971 H4 N1 H5 106.133
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability