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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G
 hartrees
Energy at 0K-131.124278
Energy at 298.15K-131.128432
HF Energy-130.892152
Nuclear repulsion energy37.803025
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=FULL/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 3385 3216 1.44      
2 A1 1480 1406 33.87      
3 A1 809 769 0.05      
4 E 3505 3330 8.37      
4 E 3505 3330 8.37      
5 E 1762 1674 31.01      
5 E 1762 1674 31.01      
6 E 1039 987 42.34      
6 E 1039 987 42.34      

Unscaled Zero Point Vibrational Energy (zpe) 9141.9 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 8685.7 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 MP2=FULL/6-31G
ABC
5.99525 0.78188 0.78188

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.604
O2 0.000 0.000 0.886
H3 0.000 0.964 -0.952
H4 0.835 -0.482 -0.952
H5 -0.835 -0.482 -0.952

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.48991.02501.02501.0250
O21.48992.07492.07492.0749
H31.02502.07491.67031.6703
H41.02502.07491.67031.6703
H51.02502.07491.67031.6703

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 109.800 O2 N1 H4 109.800
O2 N1 H5 109.800 H3 N1 H4 109.140
H3 N1 H5 109.140 H4 N1 H5 109.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability