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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G
 hartrees
Energy at 0K-56.288291
Energy at 298.15K-56.290872
HF Energy-56.164590
Nuclear repulsion energy11.937456
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
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 3568 3568 0.03      
2 A1 745 745 464.60      
3 E 3749 3749 2.27      
3 E 3749 3749 2.27      
4 E 1754 1754 33.80      
4 E 1754 1754 33.80      

Unscaled Zero Point Vibrational Energy (zpe) 7659.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7659.7 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 MP3=FULL/6-31G
ABC
10.48897 10.48897 5.83901

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.077
H2 0.000 0.977 -0.180
H3 0.846 -0.489 -0.180
H4 -0.846 -0.489 -0.180

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01031.01031.0103
H21.01031.69251.6925
H31.01031.69251.6925
H41.01031.69251.6925

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 113.784 H2 N1 H4 113.784
H3 N1 H4 113.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability