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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP4/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/SDD
 hartrees
Energy at 0K-56.305910
Energy at 298.15K-56.308487
HF Energy-56.179020
Nuclear repulsion energy11.835238
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 MP4/SDD
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 3500 3303        
2 A1 741 699        
3 E 3696 3488        
3 E 3696 3488        
4 E 1708 1612        
4 E 1707 1611        

Unscaled Zero Point Vibrational Energy (zpe) 7523.1 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 7100.3 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 MP4/SDD
ABC
10.30916 10.30916 5.74064

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/SDD

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.078
H2 0.000 0.986 -0.181
H3 0.853 -0.493 -0.181
H4 -0.853 -0.493 -0.181

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01901.01901.0190
H21.01901.70701.7070
H31.01901.70701.7070
H41.01901.70701.7070

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 113.767 H2 N1 H4 113.767
H3 N1 H4 113.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability