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

using model chemistry: CCSD=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 CCSD=FULL/6-31G*
 hartrees
Energy at 0K-131.301166
Energy at 298.15K-131.305391
HF Energy-130.932235
Nuclear repulsion energy39.513735
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 CCSD=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 3255 3091 52.02      
2 A1 1585 1506 3.25      
3 A1 953 905 27.87      
4 E 3303 3137 4.00      
4 E 3303 3137 4.00      
5 E 1725 1638 11.77      
5 E 1725 1638 11.77      
6 E 1164 1106 31.04      
6 E 1164 1106 31.04      

Unscaled Zero Point Vibrational Energy (zpe) 9088.4 cm-1
Scaled (by 0.9498) Zero Point Vibrational Energy (zpe) 8632.1 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 CCSD=FULL/6-31G*
ABC
6.12292 0.88412 0.88412

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/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 0.832
H3 0.000 0.954 -0.947
H4 0.826 -0.477 -0.947
H5 -0.826 -0.477 -0.947

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.37641.03551.03551.0355
O21.37642.01842.01842.0184
H31.03552.01841.65281.6528
H41.03552.01841.65281.6528
H51.03552.01841.65281.6528

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 112.850 O2 N1 H4 112.850
O2 N1 H5 112.850 H3 N1 H4 105.892
H3 N1 H5 105.892 H4 N1 H5 105.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability