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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-130.432510
Energy at 298.15K-130.436634
HF Energy-130.214114
Nuclear repulsion energy37.267662
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 CID/3-21G*
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 3384 3149 0.11      
2 A1 1430 1330 44.69      
3 A1 814 757 5.00      
4 E 3468 3227 4.74      
4 E 3468 3227 4.74      
5 E 1793 1669 23.63      
5 E 1793 1669 23.63      
6 E 954 888 43.68      
6 E 954 888 43.68      

Unscaled Zero Point Vibrational Energy (zpe) 9028.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8401.1 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 CID/3-21G*
ABC
6.00379 0.75082 0.75082

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.619
O2 0.000 0.000 0.905
H3 0.000 0.964 -0.968
H4 0.835 -0.482 -0.968
H5 -0.835 -0.482 -0.968

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.52411.02491.02491.0249
O21.52412.10632.10632.1063
H31.02492.10631.66911.6691
H41.02492.10631.66911.6691
H51.02492.10631.66911.6691

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 109.899 O2 N1 H4 109.899
O2 N1 H5 109.899 H3 N1 H4 109.040
H3 N1 H5 109.040 H4 N1 H5 109.040
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability