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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-56.383217
Energy at 298.15K-56.385887
HF Energy-56.195139
Nuclear repulsion energy11.956250
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 MP2/6-31G**
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 3560 3334 0.27 108.99 0.06 0.12
2 A1 1123 1051 165.17 11.62 0.16 0.28
3 E 3716 3480 0.26 47.65 0.75 0.86
3 E 3716 3480 0.26 47.65 0.75 0.86
4 E 1725 1616 15.40 11.95 0.75 0.86
4 E 1725 1616 15.40 11.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7783.0 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 7288.8 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 MP2/6-31G**
ABC
9.92339 9.92339 6.39005

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.117
H2 0.000 0.934 -0.274
H3 0.809 -0.467 -0.274
H4 -0.809 -0.467 -0.274

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01251.01251.0125
H21.01251.61791.6179
H31.01251.61791.6179
H41.01251.61791.6179

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.056 H2 N1 H4 106.056
H3 N1 H4 106.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability