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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G
 hartrees
Energy at 0K-55.507277
Energy at 298.15K-55.509966
HF Energy-55.453390
Nuclear repulsion energy11.483669
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=FULL/STO-3G
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 3539 3146 19.08 48.22 0.07 0.12
2 A1 1460 1298 36.06 6.51 0.40 0.57
3 E 3814 3390 18.13 22.64 0.75 0.86
3 E 3814 3390 18.13 22.64 0.75 0.86
4 E 1991 1770 0.53 13.13 0.75 0.86
4 E 1991 1770 0.53 13.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8304.0 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7381.5 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=FULL/STO-3G
ABC
8.80000 8.80000 6.28936

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.144
H2 0.000 0.942 -0.337
H3 0.815 -0.471 -0.337
H4 -0.815 -0.471 -0.337

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.05731.05731.0573
H21.05731.63081.6308
H31.05731.63081.6308
H41.05731.63081.6308

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 100.922 H2 N1 H4 100.922
H3 N1 H4 100.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability