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All results from a given calculation for NH3 (Ammonia)

using model chemistry: CCSD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD/6-311G*
 hartrees
Energy at 0K-56.394919
Energy at 298.15K-56.397597
HF Energy-56.200456
Nuclear repulsion energy11.943051
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 CCSD/6-311G*
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 3501 3338        
2 A1 1180 1126        
3 E 3632 3463        
3 E 3632 3463        
4 E 1770 1687        
4 E 1770 1687        

Unscaled Zero Point Vibrational Energy (zpe) 7742.1 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 7382.1 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 CCSD/6-311G*
ABC
9.96448 9.96448 6.31211

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.114
H2 0.000 0.940 -0.265
H3 0.814 -0.470 -0.265
H4 -0.814 -0.470 -0.265

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01321.01321.0132
H21.01321.62791.6279
H31.01321.62791.6279
H41.01321.62791.6279

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.892 H2 N1 H4 106.892
H3 N1 H4 106.892
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability