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

using model chemistry: CCD/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 CCD/6-311G**
 hartrees
Energy at 0K-131.380713
Energy at 298.15K-131.384949
HF Energy-130.980645
Nuclear repulsion energy39.821294
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 CCD/6-311G**
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 3336 3186 33.93      
2 A1 1604 1532 2.97      
3 A1 970 927 27.07      
4 E 3387 3235 0.00      
4 E 3387 3235 0.00      
5 E 1651 1577 9.76      
5 E 1651 1577 9.76      
6 E 1179 1126 20.62      
6 E 1179 1126 20.62      

Unscaled Zero Point Vibrational Energy (zpe) 9171.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8760.1 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 CCD/6-311G**
ABC
6.23646 0.89775 0.89775

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.539
O2 0.000 0.000 0.826
H3 0.000 0.946 -0.943
H4 0.819 -0.473 -0.943
H5 -0.819 -0.473 -0.943

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.36481.02831.02831.0283
O21.36482.00582.00582.0058
H31.02832.00581.63771.6377
H41.02832.00581.63771.6377
H51.02832.00581.63771.6377

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 113.147 O2 N1 H4 113.147
O2 N1 H5 113.147 H3 N1 H4 105.559
H3 N1 H5 105.559 H4 N1 H5 105.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability