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

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-131.122964
Energy at 298.15K-131.127088
HF Energy-130.892929
Nuclear repulsion energy37.550397
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 CISD/6-31G
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 3452 3237 0.57      
2 A1 1471 1380 47.76      
3 A1 756 709 6.01      
4 E 3557 3336 9.38      
4 E 3557 3336 9.38      
5 E 1777 1667 33.80      
5 E 1777 1667 33.80      
6 E 1006 943 41.89      
6 E 1006 943 41.89      

Unscaled Zero Point Vibrational Energy (zpe) 9179.6 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8608.7 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 CISD/6-31G
ABC
6.02108 0.76481 0.76481

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.615
O2 0.000 0.000 0.896
H3 0.000 0.962 -0.954
H4 0.833 -0.481 -0.954
H5 -0.833 -0.481 -0.954

Atom - Atom Distances (Å)
  N1 O2 H3 H4 H5
N11.51101.02011.02011.0201
O21.51102.08492.08492.0849
H31.02012.08491.66671.6667
H41.02012.08491.66671.6667
H51.02012.08491.66671.6667

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 109.383 O2 N1 H4 109.383
O2 N1 H5 109.383 H3 N1 H4 109.559
H3 N1 H5 109.559 H4 N1 H5 109.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability