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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP4=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-131.584536
Energy at 298.15K-131.588448
HF Energy-131.040562
Nuclear repulsion energy39.314393
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/6-311+G(3df,2p)
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' 3856 3856        
2 A' 3475 3475        
3 A' 1673 1673        
4 A' 1408 1408        
5 A' 1161 1161        
6 A' 931 931        
7 A" 3561 3561        
8 A" 1338 1338        
9 A" 423 423        

Unscaled Zero Point Vibrational Energy (zpe) 8913.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8913.7 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/6-311+G(3df,2p)
ABC
6.43575 0.85092 0.84999

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.705 0.000
O2 -0.011 -0.736 0.000
H3 -0.949 -0.939 0.000
H4 0.554 0.947 0.809
H5 0.554 0.947 -0.809

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.44051.89281.01601.0160
O21.44050.96001.95081.9508
H31.89280.96002.54372.5437
H41.01601.95082.54371.6188
H51.01601.95082.54371.6188

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.233 O2 N1 H4 103.805
O2 N1 H5 103.805 H4 N1 H5 105.632
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability