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

using model chemistry: CCSD/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/cc-pVTZ
 hartrees
Energy at 0K-131.475760
Energy at 298.15K-131.479992
HF Energy-130.999951
Nuclear repulsion energy39.871543
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-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 3327 3132 45.30      
2 A1 1545 1454 8.89      
3 A1 971 914 28.21      
4 E 3378 3180 0.88      
4 E 3378 3180 0.88      
5 E 1691 1592 14.67      
5 E 1691 1592 14.67      
6 E 1153 1085 16.36      
6 E 1153 1085 16.36      

Unscaled Zero Point Vibrational Energy (zpe) 9143.7 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 8606.1 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 CCSD/cc-pVTZ
ABC
6.23176 0.89969 0.89969

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.542
O2 0.000 0.000 0.824
H3 0.000 0.946 -0.935
H4 0.819 -0.473 -0.935
H5 -0.819 -0.473 -0.935

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.36591.02441.02441.0244
O21.36591.99741.99741.9974
H31.02441.99741.63831.6383
H41.02441.99741.63831.6383
H51.02441.99741.63831.6383

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 112.578 O2 N1 H4 112.578
O2 N1 H5 112.578 H3 N1 H4 106.194
H3 N1 H5 106.194 H4 N1 H5 106.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability