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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: CCD/3-21G

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/3-21G
 hartrees
Energy at 0K-130.498908
Energy at 298.15K-130.502779
HF Energy-130.253254
Nuclear repulsion energy37.714676
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/3-21G
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' 3490 3393 2.48      
2 A' 3296 3205 3.37      
3 A' 1721 1674 17.12      
4 A' 1413 1374 19.35      
5 A' 1153 1121 146.97      
6 A' 916 890 6.38      
7 A" 3388 3294 11.05      
8 A" 1275 1239 0.04      
9 A" 391 380 229.29      

Unscaled Zero Point Vibrational Energy (zpe) 8520.9 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 8284.9 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/3-21G
ABC
6.03989 0.77266 0.77159

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.010 0.748 0.000
O2 0.010 -0.776 0.000
H3 0.987 -0.951 0.000
H4 -0.569 0.962 0.828
H5 -0.569 0.962 -0.828

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.52361.96021.03261.0326
O21.52360.99302.01052.0105
H31.96020.99302.60202.6020
H41.03262.01052.60201.6551
H51.03262.01052.60201.6551

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 100.182 O2 N1 H4 101.998
O2 N1 H5 101.998 H4 N1 H5 106.530
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability