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

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-131.340052
Energy at 298.15K-131.344267
HF Energy-130.948538
Nuclear repulsion energy39.639934
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 CCSD(T)/cc-pVDZ
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 3184 3116        
2 A1 1537 1504        
3 A1 910 891        
4 E 3207 3139        
4 E 3207 3139        
5 E 1649 1614        
5 E 1648 1613        
6 E 1152 1128        
6 E 1152 1128        

Unscaled Zero Point Vibrational Energy (zpe) 8822.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 8635.6 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 CCSD(T)/cc-pVDZ
ABC
6.16481 0.89299 0.89299

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.534
O2 0.000 0.000 0.828
H3 0.000 0.951 -0.963
H4 0.824 -0.476 -0.963
H5 -0.824 -0.476 -0.963

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.36181.04321.04321.0432
O21.36182.02752.02752.0275
H31.04322.02751.64721.6472
H41.04322.02751.64721.6472
H51.04322.02751.64721.6472

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 114.271 O2 N1 H4 114.271
O2 N1 H5 114.271 H3 N1 H4 104.274
H3 N1 H5 104.274 H4 N1 H5 104.274
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability