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

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-131.292973
Energy at 298.15K-131.297203
HF Energy-130.932506
Nuclear repulsion energy39.565532
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 CCD/6-31G*
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 3288 3112 34.22      
2 A1 1585 1500 7.11      
3 A1 974 922 25.82      
4 E 3353 3174 0.68      
4 E 3353 3174 0.68      
5 E 1730 1638 13.88      
5 E 1730 1638 13.88      
6 E 1169 1107 27.91      
6 E 1169 1107 27.91      

Unscaled Zero Point Vibrational Energy (zpe) 9175.7 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 8684.8 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 CCD/6-31G*
ABC
6.12544 0.88661 0.88661

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.545
O2 0.000 0.000 0.830
H3 0.000 0.954 -0.943
H4 0.826 -0.477 -0.943
H5 -0.826 -0.477 -0.943

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.37531.03371.03371.0337
O21.37532.01352.01352.0135
H31.03372.01351.65251.6525
H41.03372.01351.65251.6525
H51.03372.01351.65251.6525

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 112.633 O2 N1 H4 112.633
O2 N1 H5 112.633 H3 N1 H4 106.133
H3 N1 H5 106.133 H4 N1 H5 106.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability