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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-131.154477
Energy at 298.15K-131.158641
HF Energy-130.929097
Nuclear repulsion energy37.660713
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/LANL2DZ
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 3353 3229 4.11      
2 A1 1491 1436 19.55      
3 A1 848 817 0.00      
4 E 3484 3355 6.57      
4 E 3484 3355 6.57      
5 E 1716 1652 27.68      
5 E 1716 1652 27.68      
6 E 1041 1002 44.42      
6 E 1041 1002 44.42      

Unscaled Zero Point Vibrational Energy (zpe) 9086.3 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 8751.1 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 MP2/LANL2DZ
ABC
5.91944 0.77774 0.77774

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.605
O2 0.000 0.000 0.888
H3 0.000 0.971 -0.955
H4 0.840 -0.485 -0.955
H5 -0.840 -0.485 -0.955

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.49301.03181.03181.0318
O21.49302.08312.08312.0831
H31.03182.08311.68101.6810
H41.03182.08311.68101.6810
H51.03182.08311.68101.6810

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 109.841 O2 N1 H4 109.841
O2 N1 H5 109.841 H3 N1 H4 109.099
H3 N1 H5 109.099 H4 N1 H5 109.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability