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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-27.207252
Energy at 298.15K-27.211439
HF Energy-26.976743
Nuclear repulsion energy23.929288
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/CEP-121G
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 3302 3223 9.52      
2 A1 1511 1475 14.02      
3 A1 886 865 0.63      
4 E 3432 3350 5.02      
4 E 3432 3350 5.02      
5 E 1695 1654 27.34      
5 E 1695 1654 27.34      
6 E 1048 1023 35.39      
6 E 1048 1023 35.39      

Unscaled Zero Point Vibrational Energy (zpe) 9025.2 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 8808.6 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/CEP-121G
ABC
5.95650 0.78536 0.78536

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.600
O2 0.000 0.000 0.884
H3 0.000 0.967 -0.956
H4 0.838 -0.484 -0.956
H5 -0.838 -0.484 -0.956

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.48361.03101.03101.0310
O21.48362.07872.07872.0787
H31.03102.07871.67581.6758
H41.03102.07871.67581.6758
H51.03102.07871.67581.6758

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 110.209 O2 N1 H4 110.209
O2 N1 H5 110.209 H3 N1 H4 108.724
H3 N1 H5 108.724 H4 N1 H5 108.724
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability