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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-11.599869
Energy at 298.15K-11.602545
HF Energy-11.424174
Nuclear repulsion energy8.764900
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/CEP-121G*
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 3489 3324 0.61 116.31 0.06 0.12
2 A1 1171 1116 213.55 2.19 0.03 0.06
3 E 3646 3474 0.18 50.11 0.75 0.86
3 E 3646 3474 0.18 50.11 0.75 0.86
4 E 1749 1666 29.63 8.24 0.75 0.86
4 E 1749 1666 29.63 8.24 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7724.5 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 7359.9 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/CEP-121G*
ABC
9.84595 9.84595 6.26588

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.115
H2 0.000 0.943 -0.269
H3 0.817 -0.472 -0.269
H4 -0.817 -0.472 -0.269

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01851.01851.0185
H21.01851.63391.6339
H31.01851.63391.6339
H41.01851.63391.6339

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.656 H2 N1 H4 106.656
H3 N1 H4 106.656
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability