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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP3/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-131.377863
Energy at 298.15K-131.381759
HF Energy-130.996430
Nuclear repulsion energy39.344402
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/cc-pVDZ
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' 3911 3707 42.22      
2 A' 3486 3305 1.37      
3 A' 1695 1606 12.65      
4 A' 1452 1376 24.71      
5 A' 1198 1135 124.89      
6 A' 990 939 8.35      
7 A" 3566 3381 0.47      
8 A" 1365 1294 0.17      
9 A" 386 366 176.72      

Unscaled Zero Point Vibrational Energy (zpe) 9024.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8554.1 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 MP3/cc-pVDZ
ABC
6.34133 0.85763 0.85593

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.013 0.702 0.000
O2 -0.013 -0.733 0.000
H3 -0.955 -0.927 0.000
H4 0.574 0.940 0.806
H5 0.574 0.940 -0.806

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.43471.88181.02481.0248
O21.43470.96221.94711.9471
H31.88180.96222.54392.5439
H41.02481.94712.54391.6121
H51.02481.94712.54391.6121

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 101.631 O2 N1 H4 103.419
O2 N1 H5 103.419 H4 N1 H5 103.727
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability