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

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-131.439464
Energy at 298.15K-131.443685
HF Energy-130.997231
Nuclear repulsion energy39.574715
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/TZVP
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 3328 3153 40.66      
2 A1 1582 1499 0.78      
3 A1 927 878 23.68      
4 E 3381 3203 0.09      
4 E 3381 3203 0.09      
5 E 1641 1555 9.99      
5 E 1641 1555 9.99      
6 E 1157 1096 26.24      
6 E 1157 1096 26.24      

Unscaled Zero Point Vibrational Energy (zpe) 9096.6 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 8619.1 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/TZVP
ABC
6.21577 0.88276 0.88276

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.547
O2 0.000 0.000 0.833
H3 0.000 0.947 -0.943
H4 0.820 -0.474 -0.943
H5 -0.820 -0.474 -0.943

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.38021.02651.02651.0265
O21.38022.01282.01282.0128
H31.02652.01281.64041.6404
H41.02652.01281.64041.6404
H51.02652.01281.64041.6404

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 112.685 O2 N1 H4 112.685
O2 N1 H5 112.685 H3 N1 H4 106.075
H3 N1 H5 106.075 H4 N1 H5 106.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability