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All results from a given calculation for NH3 (Ammonia)

using model chemistry: CISD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-56.414194
Energy at 298.15K-56.416867
HF Energy-56.210039
Nuclear repulsion energy11.959625
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/6-311G**
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 3548 3548 0.51      
2 A1 1145 1145 162.89      
3 E 3672 3672 0.03      
3 E 3672 3672 0.03      
4 E 1700 1700 15.81      
4 E 1700 1700 15.81      

Unscaled Zero Point Vibrational Energy (zpe) 7717.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7717.8 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 CISD/6-311G**
ABC
9.93304 9.93304 6.38956

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.117
H2 0.000 0.934 -0.273
H3 0.809 -0.467 -0.273
H4 -0.809 -0.467 -0.273

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01221.01221.0122
H21.01221.61801.6180
H31.01221.61801.6180
H41.01221.61801.6180

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 106.109 H2 N1 H4 106.109
H3 N1 H4 106.109
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability