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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-131.372359
Energy at 298.15K-131.376604
HF Energy-130.974938
Nuclear repulsion energy39.779840
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=FULL/aug-cc-pVDZ
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 3285 3184 64.02      
2 A1 1512 1466 12.73      
3 A1 1042 1010 66.34      
4 E 3374 3270 4.09      
4 E 3374 3270 4.09      
5 E 1649 1599 15.69      
5 E 1649 1599 15.69      
6 E 1168 1132 17.16      
6 E 1168 1132 17.16      

Unscaled Zero Point Vibrational Energy (zpe) 9110.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 8829.7 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=FULL/aug-cc-pVDZ
ABC
6.10111 0.89985 0.89985

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.542
O2 0.000 0.000 0.824
H3 0.000 0.956 -0.932
H4 0.828 -0.478 -0.932
H5 -0.828 -0.478 -0.932

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.36531.03251.03251.0325
O21.36531.99891.99891.9989
H31.03251.99891.65581.6558
H41.03251.99891.65581.6558
H51.03251.99891.65581.6558

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 112.202 O2 N1 H4 112.202
O2 N1 H5 112.202 H3 N1 H4 106.608
H3 N1 H5 106.608 H4 N1 H5 106.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability