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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-53.768050
Energy at 298.15K-53.768805
HF Energy-53.477388
Nuclear repulsion energy53.662321
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/CEP-121G
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 450 439 9.27      
2 A1 296 289 0.77      
3 E 534 521 45.49      
3 E 534 521 45.49      
4 E 213 208 0.85      
4 E 213 208 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 1119.7 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1092.8 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 MP2/CEP-121G
ABC
0.09642 0.09642 0.05036

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.684
Cl2 0.000 1.786 -0.094
Cl3 1.547 -0.893 -0.094
Cl4 -1.547 -0.893 -0.094

Atom - Atom Distances (Å)
  N1 Cl2 Cl3 Cl4
N11.94831.94831.9483
Cl21.94833.09383.0938
Cl31.94833.09383.0938
Cl41.94833.09383.0938

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 105.119 Cl2 N1 Cl4 105.119
Cl3 N1 Cl4 105.119
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability