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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-56.450634
Energy at 298.15K-56.453290
HF Energy-56.218646
Nuclear repulsion energy11.969590
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 MP2/6-311+G(3df,2p)
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 3532 3332 2.63 133.94 0.01 0.02
2 A1 1033 974 157.28 3.72 0.69 0.81
3 E 3676 3468 9.44 34.95 0.75 0.86
3 E 3676 3468 9.44 34.95 0.75 0.86
4 E 1673 1578 17.80 1.76 0.75 0.86
4 E 1673 1578 17.80 1.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7630.9 cm-1
Scaled (by 0.9434) Zero Point Vibrational Energy (zpe) 7199.0 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 MP2/6-311+G(3df,2p)
ABC
10.02659 10.02659 6.32363

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.112
H2 0.000 0.939 -0.262
H3 0.813 -0.469 -0.262
H4 -0.813 -0.469 -0.262

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01081.01081.0108
H21.01081.62641.6264
H31.01081.62641.6264
H41.01081.62641.6264

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 107.117 H2 N1 H4 107.117
H3 N1 H4 107.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability