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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-131.499246
Energy at 298.15K-131.495347
HF Energy-130.931745
Nuclear repulsion energy39.944345
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 CBS-Q
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 3600 3600 4.49      
2 A1 1684 1684 32.53      
3 A1 907 907 0.00      
4 E 3690 3690 4.36      
4 E 3690 3690 4.36      
5 E 1860 1860 21.31      
5 E 1860 1860 21.31      
6 E 1226 1226 26.81      
6 E 1226 1226 26.81      

Unscaled Zero Point Vibrational Energy (zpe) 9871.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9871.4 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 CBS-Q
ABC
6.17382 0.91015 0.91015

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.544
O2 0.000 0.000 0.823
H3 0.000 0.934 -0.925
H4 0.809 -0.467 -0.925
H5 -0.809 -0.467 -0.925

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.36661.00881.00881.0088
O21.36661.98161.98161.9816
H31.00881.98161.61791.6179
H41.00881.98161.61791.6179
H51.00881.98161.61791.6179

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 112.188 O2 N1 H4 112.188
O2 N1 H5 112.188 H3 N1 H4 106.624
H3 N1 H5 106.624 H4 N1 H5 106.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability