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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP3=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-56.398577
Energy at 298.15K-56.401252
HF Energy-56.195104
Nuclear repulsion energy11.854681
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/cc-pVDZ
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 3505 3296 1.37      
2 A1 1175 1105 111.15      
3 E 3630 3414 0.41      
3 E 3630 3414 0.41      
4 E 1700 1599 9.31      
4 E 1700 1599 9.31      

Unscaled Zero Point Vibrational Energy (zpe) 7671.0 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 7213.0 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/cc-pVDZ
ABC
9.60757 9.60757 6.43741

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.127
H2 0.000 0.931 -0.296
H3 0.806 -0.465 -0.296
H4 -0.806 -0.465 -0.296

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.02231.02231.0223
H21.02231.61191.6119
H31.02231.61191.6119
H41.02231.61191.6119

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 104.064 H2 N1 H4 104.064
H3 N1 H4 104.064
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability