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All results from a given calculation for NH3 (Ammonia)

using model chemistry: MP3/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 MP3/TZVP
 hartrees
Energy at 0K-56.426880
Energy at 298.15K-56.429546
HF Energy-56.216297
Nuclear repulsion energy11.978661
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 MP3/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 3553 3323 0.47      
2 A1 1098 1027 193.60      
3 E 3687 3448 1.01      
3 E 3687 3448 1.01      
4 E 1679 1570 19.03      
4 E 1679 1570 19.03      

Unscaled Zero Point Vibrational Energy (zpe) 7691.2 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 7192.8 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 MP3/TZVP
ABC
10.04384 10.04384 6.33123

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.112
H2 0.000 0.938 -0.262
H3 0.813 -0.469 -0.262
H4 -0.813 -0.469 -0.262

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01011.01011.0101
H21.01011.62541.6254
H31.01011.62541.6254
H41.01011.62541.6254

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 107.144 H2 N1 H4 107.144
H3 N1 H4 107.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability