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

using model chemistry: CCD/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 CCD/3-21G*
 hartrees
Energy at 0K-130.446769
Energy at 298.15K-130.450890
HF Energy-130.213631
Nuclear repulsion energy37.224277
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 CCD/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 3314 3169 0.98      
2 A1 1419 1357 33.24      
3 A1 815 779 2.20      
4 E 3395 3247 1.78      
4 E 3395 3247 1.78      
5 E 1773 1696 20.77      
5 E 1773 1696 20.77      
6 E 951 910 43.16      
6 E 951 910 43.16      

Unscaled Zero Point Vibrational Energy (zpe) 8891.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 8504.9 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 CCD/3-21G*
ABC
5.96842 0.75086 0.75086

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.617
O2 0.000 0.000 0.905
H3 0.000 0.967 -0.972
H4 0.837 -0.483 -0.972
H5 -0.837 -0.483 -0.972

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.52231.02961.02961.0296
O21.52232.11132.11132.1113
H31.02962.11131.67411.6741
H41.02962.11131.67411.6741
H51.02962.11131.67411.6741

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 110.155 O2 N1 H4 110.155
O2 N1 H5 110.155 H3 N1 H4 108.779
H3 N1 H5 108.779 H4 N1 H5 108.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability