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All results from a given calculation for NH3 (Ammonia)

using model chemistry: QCISD(TQ)=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 QCISD(TQ)=FULL/cc-pVQZ
 hartrees
Energy at 0K-56.524181
Energy at 298.15K-56.526845
HF Energy-56.223187
Nuclear repulsion energy11.983523
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(TQ)=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 3496 3496        
2 A1 1080 1080        
3 E 3623 3623        
3 E 3623 3623        
4 E 1685 1685        
4 E 1685 1685        

Unscaled Zero Point Vibrational Energy (zpe) 7595.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7595.9 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 QCISD(TQ)=FULL/cc-pVQZ
ABC
9.99550 9.99550 6.39316

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.115
H2 0.000 0.934 -0.269
H3 0.809 -0.467 -0.269
H4 -0.809 -0.467 -0.269

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01001.01001.0100
H21.01001.61751.6175
H31.01001.61751.6175
H41.01001.61751.6175

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.399 H2 N1 H4 106.399
H3 N1 H4 106.399
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability