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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP3=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-56.437424
Energy at 298.15K-56.440097
HF Energy-56.198940
Nuclear repulsion energy11.977413
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 MP3=FULL/6-31G(2df,p)
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 3567 3567 0.01      
2 A1 1149 1149 146.91      
3 E 3696 3696 1.94      
3 E 3696 3696 1.94      
4 E 1728 1728 16.71      
4 E 1728 1728 16.71      

Unscaled Zero Point Vibrational Energy (zpe) 7781.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7781.5 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 MP3=FULL/6-31G(2df,p)
ABC
9.92193 9.92193 6.45015

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.119
H2 0.000 0.930 -0.278
H3 0.805 -0.465 -0.278
H4 -0.805 -0.465 -0.278

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01101.01101.0110
H21.01101.61041.6104
H31.01101.61041.6104
H41.01101.61041.6104

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 105.575 H2 N1 H4 105.575
H3 N1 H4 105.575
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability