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: QCISD(T)/3-21G

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(T)/3-21G
 hartrees
Energy at 0K-55.997828
Energy at 298.15K-56.000478
HF Energy-55.870788
Nuclear repulsion energy11.775507
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(T)/3-21G
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 3336 3182        
2 A1 985 939        
3 E 3479 3318        
3 E 3479 3318        
4 E 1778 1695        
4 E 1778 1695        

Unscaled Zero Point Vibrational Energy (zpe) 7417.2 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 7073.8 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 QCISD(T)/3-21G
ABC
9.85342 9.85342 5.97997

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.104
H2 0.000 0.966 -0.244
H3 0.836 -0.483 -0.244
H4 -0.836 -0.483 -0.244

Atom - Atom Distances (Å)
  N1 H2 H3 H4
N11.02641.02641.0264
H21.02641.67251.6725
H31.02641.67251.6725
H41.02641.67251.6725

picture of Ammonia state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 H3 109.115 H2 N1 H4 109.115
H3 N1 H4 109.115
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability