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All results from a given calculation for NH3 (Ammonia)

using model chemistry: CCSD(T)=FULL/daug-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 CCSD(T)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-56.498581
Energy at 298.15K-56.501239
HF Energy-56.220394
Nuclear repulsion energy11.961365
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/daug-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 3501 3501 0.00      
2 A1 1050 1050 0.00      
3 E 3606 3606 0.00      
3 E 3606 3606 0.00      
4 E 1670 1670 0.00      
4 E 1670 1670 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 7552.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7552.0 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/daug-cc-pVTZ
ABC
9.98250 9.98250 6.34388

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.114
H2 0.000 0.937 -0.266
H3 0.812 -0.469 -0.266
H4 -0.812 -0.469 -0.266

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01181.01181.0118
H21.01181.62381.6238
H31.01181.62381.6238
H41.01181.62381.6238

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.728 H2 N1 H4 106.728
H3 N1 H4 106.728
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability