return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NH3 (Ammonia)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-56.459100
Energy at 298.15K-56.455293
HF Energy-56.183764
Nuclear repulsion energy12.090756
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 CBS-Q
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 3708 3708 0.22      
2 A1 1184 1184 233.62      
3 E 3840 3840 0.47      
3 E 3840 3840 0.47      
4 E 1856 1856 21.96      
4 E 1856 1856 21.96      

Unscaled Zero Point Vibrational Energy (zpe) 8141.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8141.5 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 CBS-Q
ABC
9.95035 9.95035 6.28871

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.108
H2 0.000 0.933 -0.252
H3 0.808 -0.467 -0.252
H4 -0.808 -0.467 -0.252

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.00041.00041.0004
H21.00041.61631.6163
H31.00041.61631.6163
H41.00041.61631.6163

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 107.776 H2 N1 H4 107.776
H3 N1 H4 107.776
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability