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All results from a given calculation for NH3 (Ammonia)

using model chemistry: CCSD(T)=FULL/cc-pVQZ

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)=FULL/cc-pVQZ
 hartrees
Energy at 0K-56.524216
Energy at 298.15K-56.526881
HF Energy-56.223173
Nuclear repulsion energy11.981912
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)=FULL/cc-pVQZ
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 3495 3375        
2 A1 1082 1045        
3 E 3622 3498        
3 E 3622 3498        
4 E 1685 1627        
4 E 1685 1627        

Unscaled Zero Point Vibrational Energy (zpe) 7595.6 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 7334.4 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)=FULL/cc-pVQZ
ABC
9.98903 9.98903 6.39523

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.116
H2 0.000 0.934 -0.270
H3 0.809 -0.467 -0.270
H4 -0.809 -0.467 -0.270

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01021.01021.0102
H21.01021.61731.6173
H31.01021.61731.6173
H41.01021.61731.6173

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.350 H2 N1 H4 106.350
H3 N1 H4 106.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability