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

using model chemistry: MP2/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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-131.483047
Energy at 298.15K-131.487294
HF Energy-131.006687
Nuclear repulsion energy39.960396
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 MP2/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 3302 3147 58.24      
2 A1 1526 1454 14.25      
3 A1 1045 996 64.24      
4 E 3378 3219 6.61      
4 E 3378 3219 6.61      
5 E 1671 1593 16.54      
5 E 1671 1593 16.54      
6 E 1168 1113 15.59      
6 E 1168 1113 15.59      

Unscaled Zero Point Vibrational Energy (zpe) 9154.4 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 8723.2 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 MP2/aug-cc-pVTZ
ABC
6.16642 0.90743 0.90743

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-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 0.820
H3 0.000 0.951 -0.927
H4 0.823 -0.475 -0.927
H5 -0.823 -0.475 -0.927

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.36011.02671.02671.0267
O21.36011.98921.98921.9892
H31.02671.98921.64701.6470
H41.02671.98921.64701.6470
H51.02671.98921.64701.6470

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 112.152 O2 N1 H4 112.152
O2 N1 H5 112.152 H3 N1 H4 106.662
H3 N1 H5 106.662 H4 N1 H5 106.662
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability