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

using model chemistry: MP2/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-131.521279
Energy at 298.15K-131.525528
HF Energy-131.015248
Nuclear repulsion energy40.077238
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/aug-cc-pVQZ
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 3307 3141 59.67      
2 A1 1531 1454 14.70      
3 A1 1059 1006 66.87      
4 E 3383 3213 6.64      
4 E 3383 3213 6.64      
5 E 1672 1588 16.83      
5 E 1672 1588 16.83      
6 E 1175 1116 15.48      
6 E 1175 1116 15.48      

Unscaled Zero Point Vibrational Energy (zpe) 9178.6 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 8717.0 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/aug-cc-pVQZ
ABC
6.18898 0.91357 0.91357

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.538
O2 0.000 0.000 0.817
H3 0.000 0.949 -0.925
H4 0.822 -0.475 -0.925
H5 -0.822 -0.475 -0.925

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.35491.02521.02521.0252
O21.35491.98421.98421.9842
H31.02521.98421.64401.6440
H41.02521.98421.64401.6440
H51.02521.98421.64401.6440

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 112.214 O2 N1 H4 112.214
O2 N1 H5 112.214 H3 N1 H4 106.594
H3 N1 H5 106.594 H4 N1 H5 106.594
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability