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

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-131.346700
Energy at 298.15K-131.350923
HF Energy-130.957519
Nuclear repulsion energy39.415478
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 QCISD/6-31+G**
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 3367 3183 35.62      
2 A1 1557 1472 2.61      
3 A1 950 898 19.81      
4 E 3440 3252 2.80      
4 E 3440 3252 2.80      
5 E 1706 1613 14.42      
5 E 1706 1613 14.42      
6 E 1149 1086 27.55      
6 E 1149 1086 27.55      

Unscaled Zero Point Vibrational Energy (zpe) 9231.9 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 8727.8 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 QCISD/6-31+G**
ABC
6.16479 0.87404 0.87404

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.554
O2 0.000 0.000 0.837
H3 0.000 0.951 -0.938
H4 0.824 -0.476 -0.938
H5 -0.824 -0.476 -0.938

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.39071.02561.02561.0256
O21.39072.01342.01342.0134
H31.02562.01341.64721.6472
H41.02562.01341.64721.6472
H51.02562.01341.64721.6472

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 111.986 O2 N1 H4 111.986
O2 N1 H5 111.986 H3 N1 H4 106.843
H3 N1 H5 106.843 H4 N1 H5 106.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability