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

using model chemistry: MP2=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-1432.922009
Energy at 298.15K-1432.922693
HF Energy-1432.617190
Nuclear repulsion energy244.512730
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=FULL/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 435 414 9.80      
2 A1 291 276 0.85      
3 E 521 495 42.87      
3 E 521 495 42.87      
4 E 209 199 0.86      
4 E 209 199 0.86      

Unscaled Zero Point Vibrational Energy (zpe) 1093.5 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 1039.0 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=FULL/6-31G
ABC
0.09593 0.09593 0.05021

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.701
Cl2 0.000 1.789 -0.096
Cl3 1.549 -0.894 -0.096
Cl4 -1.549 -0.894 -0.096

Atom - Atom Distances (Å)
  N1 Cl2 Cl3 Cl4
N11.95871.95871.9587
Cl21.95873.09863.0986
Cl31.95873.09863.0986
Cl41.95873.09863.0986

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 104.555 Cl2 N1 Cl4 104.555
Cl3 N1 Cl4 104.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability