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

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-131.341771
Energy at 298.15K-131.346007
HF Energy-130.957775
Nuclear repulsion energy39.553362
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/6-31+G**
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 3397 3201 20.78      
2 A1 1567 1477 6.79      
3 A1 992 934 18.93      
4 E 3483 3282 5.54      
4 E 3483 3282 5.54      
5 E 1714 1615 16.01      
5 E 1714 1615 16.01      
6 E 1162 1095 24.06      
6 E 1162 1095 24.06      

Unscaled Zero Point Vibrational Energy (zpe) 9336.6 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 8797.9 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 CCD/6-31+G**
ABC
6.17511 0.88165 0.88165

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.552
O2 0.000 0.000 0.833
H3 0.000 0.950 -0.934
H4 0.823 -0.475 -0.934
H5 -0.823 -0.475 -0.934

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.38441.02411.02411.0241
O21.38442.00582.00582.0058
H31.02412.00581.64581.6458
H41.02412.00581.64581.6458
H51.02412.00581.64581.6458

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 111.904 O2 N1 H4 111.904
O2 N1 H5 111.904 H3 N1 H4 106.933
H3 N1 H5 106.933 H4 N1 H5 106.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability