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All results from a given calculation for NH3 (Ammonia)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD(T)=FULL/cc-pVTZ
 hartrees
Energy at 0K-56.488403
Energy at 298.15K-56.491070
HF Energy-56.217825
Nuclear repulsion energy11.970001
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 QCISD(T)=FULL/cc-pVTZ
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 3498 3347        
2 A1 1101 1054        
3 E 3619 3463        
3 E 3619 3463        
4 E 1693 1620        
4 E 1693 1620        

Unscaled Zero Point Vibrational Energy (zpe) 7611.5 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 7283.5 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 QCISD(T)=FULL/cc-pVTZ
ABC
9.94037 9.94037 6.40976

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.117
H2 0.000 0.933 -0.274
H3 0.808 -0.466 -0.274
H4 -0.808 -0.466 -0.274

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01151.01151.0115
H21.01151.61541.6154
H31.01151.61541.6154
H41.01151.61541.6154

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 105.987 H2 N1 H4 105.987
H3 N1 H4 105.987
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability