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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-131.367600
Energy at 298.15K-131.371847
HF Energy-130.980186
Nuclear repulsion energy39.988444
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 MP2/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3281 3118 61.59      
2 A1 1606 1526 0.33      
3 A1 1012 961 64.21      
4 E 3333 3167 0.62      
4 E 3333 3167 0.62      
5 E 1631 1550 7.70      
5 E 1631 1550 7.70      
6 E 1198 1138 23.51      
6 E 1198 1138 23.51      

Unscaled Zero Point Vibrational Energy (zpe) 9111.5 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 8657.8 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 MP2/6-311G**
ABC
6.24696 0.90865 0.90865

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.532
O2 0.000 0.000 0.821
H3 0.000 0.945 -0.947
H4 0.818 -0.472 -0.947
H5 -0.818 -0.472 -0.947

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.35261.03171.03171.0317
O21.35262.00382.00382.0038
H31.03172.00381.63631.6363
H41.03172.00381.63631.6363
H51.03172.00381.63631.6363

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 113.690 O2 N1 H4 113.690
O2 N1 H5 113.690 H3 N1 H4 104.942
H3 N1 H5 104.942 H4 N1 H5 104.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability