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All results from a given calculation for NH3 (Ammonia)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-56.361204
Energy at 298.15K-56.363881
HF Energy-56.183857
Nuclear repulsion energy11.908533
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 CID/6-31G*
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 3514 3246 0.26      
2 A1 1181 1091 182.88      
3 E 3651 3373 0.00      
3 E 3651 3373 0.00      
4 E 1765 1631 19.34      
4 E 1765 1631 19.34      

Unscaled Zero Point Vibrational Energy (zpe) 7764.1 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 7171.7 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 CID/6-31G*
ABC
9.85972 9.85972 6.32361

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.117
H2 0.000 0.939 -0.273
H3 0.813 -0.469 -0.273
H4 -0.813 -0.469 -0.273

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01651.01651.0165
H21.01651.62641.6264
H31.01651.62641.6264
H41.01651.62641.6264

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.260 H2 N1 H4 106.260
H3 N1 H4 106.260
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability