return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH3 (Ammonia)

using model chemistry: CID/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 CID/TZVP
 hartrees
Energy at 0K-56.419555
Energy at 298.15K-56.422222
HF Energy-56.216360
Nuclear repulsion energy11.990721
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 CID/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 3564 3564 0.34      
2 A1 1100 1100 196.85      
3 E 3699 3699 1.16      
3 E 3699 3699 1.16      
4 E 1694 1694 19.38      
4 E 1694 1694 19.38      

Unscaled Zero Point Vibrational Energy (zpe) 7724.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7724.0 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 CID/TZVP
ABC
10.07363 10.07363 6.33467

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.111
H2 0.000 0.938 -0.260
H3 0.812 -0.469 -0.260
H4 -0.812 -0.469 -0.260

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.00901.00901.0090
H21.00901.62501.6250
H31.00901.62501.6250
H41.00901.62501.6250

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 107.268 H2 N1 H4 107.268
H3 N1 H4 107.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability