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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-131.484845
Energy at 298.15K 
HF Energy-131.039276
Nuclear repulsion energy39.343151
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=FULL/TZVP
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' 3886 3682 34.36      
2 A' 3490 3306 1.30      
3 A' 1685 1596 18.53      
4 A' 1426 1351 29.67      
5 A' 1175 1114 128.75      
6 A' 977 925 12.16      
7 A" 3578 3391 0.09      
8 A" 1344 1274 0.06      
9 A" 442 419 200.73      

Unscaled Zero Point Vibrational Energy (zpe) 9001.2 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8528.6 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=FULL/TZVP
ABC
6.44207 0.85269 0.85132

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.703 0.000
O2 -0.010 -0.736 0.000
H3 -0.949 -0.933 0.000
H4 0.550 0.951 0.811
H5 0.550 0.951 -0.811

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43861.88631.01581.0158
O21.43860.96001.95371.9537
H31.88630.96002.54072.5407
H41.01581.95372.54071.6211
H51.01581.95372.54071.6211

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.851 O2 N1 H4 104.174
O2 N1 H5 104.174 H4 N1 H5 105.866
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability