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All results from a given calculation for NH3 (Ammonia)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-56.425520
Energy at 298.15K-56.428182
HF Energy-56.204576
Nuclear repulsion energy11.827402
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(T)/aug-cc-pVDZ
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 3434 3305        
2 A1 1071 1031        
3 E 3571 3437        
3 E 3571 3437        
4 E 1651 1589        
4 E 1651 1589        

Unscaled Zero Point Vibrational Energy (zpe) 7473.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7193.6 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(T)/aug-cc-pVDZ
ABC
9.69933 9.69933 6.26366

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.119
H2 0.000 0.943 -0.278
H3 0.817 -0.472 -0.278
H4 -0.817 -0.472 -0.278

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.02371.02371.0237
H21.02371.63411.6341
H31.02371.63411.6342
H41.02371.63411.6342

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 105.911 H2 N1 H4 105.911
H3 N1 H4 105.911
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability