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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-131.461194
Energy at 298.15K-131.465117
HF Energy-130.999435
Nuclear repulsion energy39.596660
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 MP3=FULL/6-31G(2df,p)
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' 3949 3949 43.44      
2 A' 3547 3547 0.61      
3 A' 1724 1724 17.11      
4 A' 1466 1466 28.44      
5 A' 1205 1205 144.23      
6 A' 1017 1017 10.47      
7 A" 3633 3633 0.59      
8 A" 1383 1383 0.05      
9 A" 409 409 172.25      

Unscaled Zero Point Vibrational Energy (zpe) 9165.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9165.9 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 MP3=FULL/6-31G(2df,p)
ABC
6.48881 0.86531 0.86486

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.011 0.698 0.000
O2 -0.011 -0.729 0.000
H3 -0.944 -0.931 0.000
H4 0.556 0.941 0.804
H5 0.556 0.941 -0.804

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42701.87711.01361.0136
O21.42700.95471.93881.9388
H31.87710.95472.53022.5302
H41.01361.93882.53021.6087
H51.01361.93882.53021.6087

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.199 O2 N1 H4 103.905
O2 N1 H5 103.905 H4 N1 H5 105.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability