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All results from a given calculation for NH2OH (hydroxylamine)

using model chemistry: MP3=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-131.545533
Energy at 298.15K-131.549471
HF Energy-131.042621
Nuclear repulsion energy39.682142
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/cc-pVTZ
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' 3961 3694 47.44      
2 A' 3547 3308 0.39      
3 A' 1708 1593 15.56      
4 A' 1449 1351 29.90      
5 A' 1182 1102 134.40      
6 A' 1007 939 11.34      
7 A" 3625 3380 1.47      
8 A" 1367 1275 0.15      
9 A" 426 398 174.88      

Unscaled Zero Point Vibrational Energy (zpe) 9135.6 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 8519.9 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/cc-pVTZ
ABC
6.54902 0.86842 0.86695

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.010 0.696 0.000
O2 -0.010 -0.728 0.000
H3 -0.941 -0.933 0.000
H4 0.547 0.944 0.804
H5 0.547 0.944 -0.804

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.42431.87641.00921.0092
O21.42430.95281.93751.9375
H31.87640.95282.52682.5268
H41.00921.93752.52681.6084
H51.00921.93752.52681.6084

picture of hydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 H3 102.434 O2 N1 H4 104.235
O2 N1 H5 104.235 H4 N1 H5 105.657
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability