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All results from a given calculation for NCl3 (nitrogen trichloride)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-1433.363779
Energy at 298.15K-1433.364897
HF Energy-1432.729293
Nuclear repulsion energy264.054429
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 CCSD(T)/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 543 522        
2 A1 351 338        
3 E 637 613        
3 E 637 613        
4 E 262 252        
4 E 262 252        

Unscaled Zero Point Vibrational Energy (zpe) 1345.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1294.4 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 CCSD(T)/6-31G*
ABC
0.11131 0.11131 0.05766

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.574
Cl2 0.000 1.669 -0.079
Cl3 1.446 -0.835 -0.079
Cl4 -1.446 -0.835 -0.079

Atom - Atom Distances (Å)
  N1 Cl2 Cl3 Cl4
N11.79261.79261.7926
Cl21.79262.89142.8914
Cl31.79262.89142.8914
Cl41.79262.89142.8914

picture of nitrogen trichloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 Cl3 107.509 Cl2 N1 Cl4 107.509
Cl3 N1 Cl4 107.509
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability