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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-130.505471
Energy at 298.15K-130.509311
HF Energy-130.251804
Nuclear repulsion energy37.457768
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 MP4/3-21G
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' 3445 3341        
2 A' 3259 3161        
3 A' 1702 1651        
4 A' 1390 1348        
5 A' 1139 1104        
6 A' 871 845        
7 A" 3355 3253        
8 A" 1250 1212        
9 A" 376 365        

Unscaled Zero Point Vibrational Energy (zpe) 8393.5 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8140.1 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 MP4/3-21G
ABC
5.97035 0.76062 0.75853

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.756 0.000
O2 -0.011 -0.783 0.000
H3 -0.994 -0.946 0.000
H4 0.577 0.961 0.828
H5 0.577 0.961 -0.828

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.53941.96571.03551.0355
O21.53940.99662.01802.0180
H31.96570.99662.60552.6055
H41.03552.01802.60551.6556
H51.03552.01802.60551.6556

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 99.396 O2 N1 H4 101.399
O2 N1 H5 101.399 H4 N1 H5 106.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability