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

using model chemistry: MP2=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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-131.283133
Energy at 298.15K-131.287378
HF Energy-130.932171
Nuclear repulsion energy39.777348
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 MP2=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 3245 3057 59.61      
2 A1 1597 1505 2.17      
3 A1 1023 963 62.12      
4 E 3313 3122 2.90      
4 E 3313 3122 2.90      
5 E 1727 1627 10.85      
5 E 1727 1627 10.85      
6 E 1194 1125 32.17      
6 E 1194 1125 32.17      

Unscaled Zero Point Vibrational Energy (zpe) 9166.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8636.4 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 MP2=FULL/6-31G*
ABC
6.14238 0.89977 0.89977

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.537
O2 0.000 0.000 0.824
H3 0.000 0.953 -0.945
H4 0.825 -0.476 -0.945
H5 -0.825 -0.476 -0.945

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.36131.03621.03621.0362
O21.36132.00902.00902.0090
H31.03622.00901.65021.6502
H41.03622.00901.65021.6502
H51.03622.00901.65021.6502

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 113.155 O2 N1 H4 113.155
O2 N1 H5 113.155 H3 N1 H4 105.549
H3 N1 H5 105.549 H4 N1 H5 105.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability