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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-131.545602
Energy at 298.15K-131.549829
HF Energy-131.006712
Nuclear repulsion energy39.774939
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)=FULL/aug-cc-pVTZ
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 3319 3198        
2 A1 1523 1468        
3 A1 961 926        
4 E 3358 3236        
4 E 3358 3236        
5 E 1670 1610        
5 E 1670 1609        
6 E 1149 1107        
6 E 1149 1107        

Unscaled Zero Point Vibrational Energy (zpe) 9078.3 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 8748.7 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)=FULL/aug-cc-pVTZ
ABC
6.17573 0.89539 0.89539

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.546
O2 0.000 0.000 0.826
H3 0.000 0.950 -0.930
H4 0.823 -0.475 -0.930
H5 -0.823 -0.475 -0.930

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.37151.02491.02491.0249
O21.37151.99631.99631.9963
H31.02491.99631.64571.6457
H41.02491.99631.64571.6457
H51.02491.99631.64571.6457

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 112.017 O2 N1 H4 112.017
O2 N1 H5 112.017 H3 N1 H4 106.809
H3 N1 H5 106.809 H4 N1 H5 106.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability