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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-131.354900
Energy at 298.15K-131.358790
HF Energy-130.975353
Nuclear repulsion energy38.892154
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 MP4=FULL/6-31G*
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' 3752 3608        
2 A' 3415 3284        
3 A' 1716 1650        
4 A' 1450 1394        
5 A' 1208 1162        
6 A' 924 889        
7 A" 3515 3380        
8 A" 1343 1291        
9 A" 404 388        

Unscaled Zero Point Vibrational Energy (zpe) 8863.3 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 8523.0 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 MP4=FULL/6-31G*
ABC
6.24885 0.83361 0.83214

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.012 0.716 0.000
O2 -0.012 -0.744 0.000
H3 -0.965 -0.935 0.000
H4 0.571 0.939 0.813
H5 0.571 0.939 -0.813

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.45961.90621.02491.0249
O21.45960.97241.95811.9581
H31.90620.97242.55632.5563
H41.02491.95812.55631.6252
H51.02491.95812.55631.6252

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.330 O2 N1 H4 102.612
O2 N1 H5 102.612 H4 N1 H5 104.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability