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All results from a given calculation for NH3 (Ammonia)

using model chemistry: QCISD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-31G**
 hartrees
Energy at 0K-56.398665
Energy at 298.15K-56.401337
HF Energy-56.195027
Nuclear repulsion energy11.938875
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 QCISD/6-31G**
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 3534 3327 1.00      
2 A1 1141 1074 153.66      
3 E 3674 3459 0.38      
3 E 3674 3459 0.38      
4 E 1731 1629 13.81      
4 E 1731 1629 13.81      

Unscaled Zero Point Vibrational Energy (zpe) 7741.8 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7288.1 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 QCISD/6-31G**
ABC
9.88061 9.88061 6.38570

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.118
H2 0.000 0.934 -0.276
H3 0.809 -0.467 -0.276
H4 -0.809 -0.467 -0.276

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.01411.01411.0141
H21.01411.61851.6185
H31.01411.61851.6185
H41.01411.61851.6185

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 105.872 H2 N1 H4 105.872
H3 N1 H4 105.872
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability