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All results from a given calculation for NH3 (Ammonia)

using model chemistry: CCSD/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-56.398840
Energy at 298.15K-56.401516
HF Energy-56.194844
Nuclear repulsion energy11.820629
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/cc-pVDZ
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 3461 3278        
2 A1 1178 1116        
3 E 3586 3397        
3 E 3586 3397        
4 E 1694 1605        
4 E 1694 1605        

Unscaled Zero Point Vibrational Energy (zpe) 7599.5 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 7199.0 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/cc-pVDZ
ABC
9.53837 9.53837 6.41479

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.128
H2 0.000 0.932 -0.299
H3 0.807 -0.466 -0.299
H4 -0.807 -0.466 -0.299

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.02541.02541.0254
H21.02541.61481.6148
H31.02541.61481.6148
H41.02541.61481.6148

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 103.881 H2 N1 H4 103.881
H3 N1 H4 103.881
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability