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All results from a given calculation for NH3 (Ammonia)

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-56.430440
Energy at 298.15K-56.433113
HF Energy-56.198716
Nuclear repulsion energy11.936877
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/6-31G(2df,p)
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 3517 3332 0.14      
2 A1 1152 1092 138.95      
3 E 3645 3453 0.65      
3 E 3645 3453 0.65      
4 E 1719 1628 15.29      
4 E 1719 1628 15.29      

Unscaled Zero Point Vibrational Energy (zpe) 7698.0 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 7293.1 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/6-31G(2df,p)
ABC
9.83597 9.83597 6.42616

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.121
H2 0.000 0.930 -0.282
H3 0.806 -0.465 -0.282
H4 -0.806 -0.465 -0.282

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01391.01391.0139
H21.01391.61141.6114
H31.01391.61141.6114
H41.01391.61141.6114

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 105.238 H2 N1 H4 105.238
H3 N1 H4 105.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability