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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-131.316196
Energy at 298.15K-131.320438
HF Energy-130.948830
Nuclear repulsion energy39.986438
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/cc-pVDZ
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 3218 3058 91.93      
2 A1 1554 1477 0.42      
3 A1 999 949 80.53      
4 E 3272 3110 5.97      
4 E 3272 3110 5.97      
5 E 1661 1579 5.96      
5 E 1661 1579 5.96      
6 E 1188 1129 21.30      
6 E 1188 1129 21.30      

Unscaled Zero Point Vibrational Energy (zpe) 9006.2 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8559.5 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/cc-pVDZ
ABC
6.21174 0.91188 0.91188

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.526
O2 0.000 0.000 0.819
H3 0.000 0.947 -0.956
H4 0.820 -0.474 -0.956
H5 -0.820 -0.474 -0.956

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.34541.04041.04041.0404
O21.34542.01232.01232.0123
H31.04042.01231.64101.6410
H41.04042.01231.64101.6410
H51.04042.01231.64101.6410

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 114.412 O2 N1 H4 114.412
O2 N1 H5 114.412 H3 N1 H4 104.110
H3 N1 H5 104.110 H4 N1 H5 104.110
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability