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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP4/aug-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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-56.480956
Energy at 298.15K-56.483617
HF Energy-56.220065
Nuclear repulsion energy11.923663
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 MP4/aug-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 3460 3367        
2 A1 1062 1033        
3 E 3594 3498        
3 E 3594 3498        
4 E 1671 1626        
4 E 1670 1625        

Unscaled Zero Point Vibrational Energy (zpe) 7525.4 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 7323.7 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 MP4/aug-cc-pVTZ
ABC
9.89081 9.89081 6.33270

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.116
H2 0.000 0.938 -0.271
H3 0.813 -0.469 -0.271
H4 -0.813 -0.469 -0.271

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01521.01521.0152
H21.01521.62521.6252
H31.01521.62521.6252
H41.01521.62521.6252

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.347 H2 N1 H4 106.347
H3 N1 H4 106.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability