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

using model chemistry: MP2/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/cc-pVDZ
 hartrees
Energy at 0K-131.311528
Energy at 298.15K-131.315770
HF Energy-130.948744
Nuclear repulsion energy39.963912
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/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 3214 3062 92.04      
2 A1 1552 1478 0.40      
3 A1 998 951 80.66      
4 E 3268 3112 6.14      
4 E 3268 3112 6.14      
5 E 1659 1580 5.88      
5 E 1659 1580 5.88      
6 E 1186 1130 21.29      
6 E 1186 1130 21.29      

Unscaled Zero Point Vibrational Energy (zpe) 8994.7 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 8567.5 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/cc-pVDZ
ABC
6.20225 0.91098 0.91098

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.526
O2 0.000 0.000 0.819
H3 0.000 0.948 -0.957
H4 0.821 -0.474 -0.957
H5 -0.821 -0.474 -0.957

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.34591.04121.04121.0412
O21.34592.01352.01352.0135
H31.04122.01351.64221.6422
H41.04122.01351.64221.6422
H51.04122.01351.64221.6422

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 114.415 O2 N1 H4 114.415
O2 N1 H5 114.415 H3 N1 H4 104.107
H3 N1 H5 104.107 H4 N1 H5 104.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability