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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP3=FULL/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-56.420101
Energy at 298.15K-56.422763
HF Energy-56.205023
Nuclear repulsion energy11.883024
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/aug-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 3504 3504 4.47      
2 A1 1066 1066 131.59      
3 E 3639 3639 2.50      
3 E 3639 3639 2.50      
4 E 1667 1667 13.60      
4 E 1667 1667 13.60      

Unscaled Zero Point Vibrational Energy (zpe) 7591.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7591.3 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 MP3=FULL/aug-cc-pVDZ
ABC
9.82359 9.82359 6.29044

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.117
H2 0.000 0.941 -0.272
H3 0.815 -0.471 -0.272
H4 -0.815 -0.471 -0.272

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01861.01861.0186
H21.01861.63071.6307
H31.01861.63071.6307
H41.01861.63071.6307

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.341 H2 N1 H4 106.341
H3 N1 H4 106.341
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability