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All results from a given calculation for NH3O (Ammonia Oxide)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-131.294243
Energy at 298.15K-131.298476
HF Energy-130.932817
Nuclear repulsion energy39.619498
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*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3327 3122 30.00      
2 A1 1590 1492 8.84      
3 A1 979 919 24.47      
4 E 3391 3182 0.17      
4 E 3391 3182 0.17      
5 E 1738 1631 14.96      
5 E 1738 1631 14.96      
6 E 1173 1101 28.43      
6 E 1173 1101 28.43      

Unscaled Zero Point Vibrational Energy (zpe) 9250.3 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 8679.5 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*
ABC
6.15110 0.88838 0.88838

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.544
O2 0.000 0.000 0.829
H3 0.000 0.952 -0.941
H4 0.824 -0.476 -0.941
H5 -0.824 -0.476 -0.941

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.37241.03141.03141.0314
O21.37242.00952.00952.0095
H31.03142.00951.64861.6486
H41.03142.00951.64861.6486
H51.03142.00951.64861.6486

picture of Ammonia Oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 H3 112.657 O2 N1 H4 112.657
O2 N1 H5 112.657 H3 N1 H4 106.106
H3 N1 H5 106.106 H4 N1 H5 106.106
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability