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

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-131.331248
Energy at 298.15K-131.335470
HF Energy-130.949062
Nuclear repulsion energy39.706561
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/cc-pVDZ
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 3238 3067 79.59      
2 A1 1547 1466 0.69      
3 A1 929 880 40.36      
4 E 3271 3098 6.72      
4 E 3271 3098 6.72      
5 E 1664 1576 6.56      
5 E 1664 1576 6.56      
6 E 1161 1100 20.76      
6 E 1161 1100 20.76      

Unscaled Zero Point Vibrational Energy (zpe) 8952.7 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 8480.9 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 CCSD/cc-pVDZ
ABC
6.17972 0.89562 0.89562

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/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 0.827
H3 0.000 0.950 -0.958
H4 0.823 -0.475 -0.958
H5 -0.823 -0.475 -0.958

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.36111.03981.03981.0398
O21.36112.02132.02132.0213
H31.03982.02131.64521.6452
H41.03982.02131.64521.6452
H51.03982.02131.64521.6452

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 114.008 O2 N1 H4 114.008
O2 N1 H5 114.008 H3 N1 H4 104.577
H3 N1 H5 104.577 H4 N1 H5 104.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability