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: CISD/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CISD/LANL2DZ
 hartrees
Energy at 0K-56.299723
Energy at 298.15K-56.302296
HF Energy-56.179190
Nuclear repulsion energy11.865362
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 CISD/LANL2DZ
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 3538 3262 0.16      
2 A1 730 673 488.75      
3 E 3726 3435 2.52      
3 E 3726 3435 2.52      
4 E 1717 1583 40.45      
4 E 1717 1583 40.45      

Unscaled Zero Point Vibrational Energy (zpe) 7577.1 cm-1
Scaled (by 0.9218) Zero Point Vibrational Energy (zpe) 6984.6 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 CISD/LANL2DZ
ABC
10.37916 10.37916 5.75588

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/LANL2DZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.076
H2 0.000 0.984 -0.177
H3 0.852 -0.492 -0.177
H4 -0.852 -0.492 -0.177

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01631.01631.0163
H21.01631.70471.7047
H31.01631.70471.7047
H41.01631.70471.7047

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 113.996 H2 N1 H4 113.996
H3 N1 H4 113.996
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability