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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CISD/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 CISD/cc-pVDZ
 hartrees
Energy at 0K-131.352577
Energy at 298.15K-131.356486
HF Energy-130.997062
Nuclear repulsion energy39.507210
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 CISD/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3954 3645 47.28      
2 A' 3537 3261 1.30      
3 A' 1719 1585 13.28      
4 A' 1464 1349 24.98      
5 A' 1209 1114 129.22      
6 A' 1010 931 9.99      
7 A" 3617 3334 0.07      
8 A" 1383 1275 0.19      
9 A" 394 363 181.14      

Unscaled Zero Point Vibrational Energy (zpe) 9143.0 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 8428.0 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 CISD/cc-pVDZ
ABC
6.40994 0.86417 0.86338

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.012 0.698 0.000
O2 0.012 -0.729 0.000
H3 0.950 -0.931 0.000
H4 -0.567 0.940 0.805
H5 -0.567 0.940 -0.805

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42771.87981.02061.0206
O21.42770.95911.94161.9416
H31.87980.95912.53942.5394
H41.02061.94162.53941.6099
H51.02061.94162.53941.6099

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.137 O2 N1 H4 103.696
O2 N1 H5 103.696 H4 N1 H5 104.132
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability