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

using model chemistry: CCSD(T)=FULL/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/cc-pVTZ
 hartrees
Energy at 0K-131.520702
Energy at 298.15K-131.524928
HF Energy-130.999851
Nuclear repulsion energy39.899859
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/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 3296 3158        
2 A1 1531 1467        
3 A1 958 917        
4 E 3336 3196        
4 E 3336 3196        
5 E 1678 1608        
5 E 1678 1608        
6 E 1147 1099        
6 E 1147 1099        

Unscaled Zero Point Vibrational Energy (zpe) 9053.6 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 8673.4 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/cc-pVTZ
ABC
6.23767 0.90156 0.90156

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.540
O2 0.000 0.000 0.824
H3 0.000 0.945 -0.937
H4 0.819 -0.473 -0.937
H5 -0.819 -0.473 -0.937

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.36331.02551.02551.0255
O21.36331.99831.99831.9983
H31.02551.99831.63761.6376
H41.02551.99831.63761.6376
H51.02551.99831.63761.6376

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 112.790 O2 N1 H4 112.790
O2 N1 H5 112.790 H3 N1 H4 105.958
H3 N1 H5 105.958 H4 N1 H5 105.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability