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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-1433.304423
Energy at 298.15K-1433.305654
HF Energy-1432.731683
Nuclear repulsion energy266.563366
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 MP2/6-31G**
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 548 514 0.33      
2 A1 372 348 0.14      
3 E 685 642 56.58      
3 E 685 642 56.58      
4 E 273 256 0.55      
4 E 273 256 0.55      

Unscaled Zero Point Vibrational Energy (zpe) 1418.7 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1328.6 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 MP2/6-31G**
ABC
0.11342 0.11342 0.05874

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.567
Cl2 0.000 1.654 -0.078
Cl3 1.432 -0.827 -0.078
Cl4 -1.432 -0.827 -0.078

Atom - Atom Distances (Å)
  N1 Cl2 Cl3 Cl4
N11.77541.77541.7754
Cl21.77542.86472.8647
Cl31.77542.86472.8647
Cl41.77542.86472.8647

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 107.568 Cl2 N1 Cl4 107.568
Cl3 N1 Cl4 107.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability