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All results from a given calculation for NH3 (Ammonia)

using model chemistry: CCSD=FULL/TZVP

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=FULL/TZVP
 hartrees
Energy at 0K-56.447511
Energy at 298.15K-56.450177
HF Energy-56.216174
Nuclear repulsion energy11.954841
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=FULL/TZVP
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 3512 3328 0.80      
2 A1 1097 1039 188.07      
3 E 3647 3456 0.47      
3 E 3647 3456 0.47      
4 E 1675 1587 18.07      
4 E 1675 1587 18.07      

Unscaled Zero Point Vibrational Energy (zpe) 7627.3 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 7226.9 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 CCSD=FULL/TZVP
ABC
9.99665 9.99665 6.31320

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.113
H2 0.000 0.940 -0.263
H3 0.814 -0.470 -0.263
H4 -0.814 -0.470 -0.263

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01211.01211.0121
H21.01211.62771.6277
H31.01211.62771.6277
H41.01211.62771.6277

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 107.048 H2 N1 H4 107.048
H3 N1 H4 107.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability