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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCSD/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 CCSD/6-311G**
 hartrees
Energy at 0K-131.434369
Energy at 298.15K 
HF Energy-131.025948
Nuclear repulsion energy39.440995
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/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' 3926 3926 35.23      
2 A' 3488 3488 1.76      
3 A' 1690 1690 15.19      
4 A' 1447 1447 29.29      
5 A' 1190 1190 126.62      
6 A' 992 992 10.33      
7 A" 3567 3567 0.21      
8 A" 1356 1356 0.08      
9 A" 430 430 189.15      

Unscaled Zero Point Vibrational Energy (zpe) 9043.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9043.0 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/6-311G**
ABC
6.43538 0.85823 0.85771

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.700 0.000
O2 -0.011 -0.733 0.000
H3 -0.948 -0.927 0.000
H4 0.557 0.946 0.808
H5 0.557 0.946 -0.808

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43341.87771.01791.0179
O21.43340.95651.94841.9484
H31.87770.95652.53512.5351
H41.01791.94842.53511.6159
H51.01791.94842.53511.6159

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.703 O2 N1 H4 103.987
O2 N1 H5 103.987 H4 N1 H5 105.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability