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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-130.434216
Energy at 298.15K-130.438355
HF Energy-130.213336
Nuclear repulsion energy37.446959
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/3-21G
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 3323 3173 1.08      
2 A1 1429 1365 29.73      
3 A1 828 791 0.13      
4 E 3413 3259 3.35      
4 E 3413 3259 3.35      
5 E 1781 1700 20.78      
5 E 1781 1700 20.78      
6 E 976 932 45.41      
6 E 976 932 45.41      

Unscaled Zero Point Vibrational Energy (zpe) 8959.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 8554.8 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/3-21G
ABC
5.99042 0.76289 0.76289

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.611
O2 0.000 0.000 0.897
H3 0.000 0.965 -0.968
H4 0.836 -0.482 -0.968
H5 -0.836 -0.482 -0.968

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.50831.02881.02881.0288
O21.50832.10022.10022.1002
H31.02882.10021.67101.6710
H41.02882.10021.67101.6710
H51.02882.10021.67101.6710

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 110.318 O2 N1 H4 110.318
O2 N1 H5 110.318 H3 N1 H4 108.611
H3 N1 H5 108.611 H4 N1 H5 108.611
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability