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

using model chemistry: MP3=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-1433.802062
Energy at 298.15K-1433.803394
HF Energy-1432.874603
Nuclear repulsion energy270.675892
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 MP3=FULL/cc-pVTZ
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 574 535 0.06      
2 A1 373 348 0.17      
3 E 749 699 38.45      
3 E 749 699 38.45      
4 E 278 259 0.12      
4 E 278 259 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 1500.1 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 1399.0 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 MP3=FULL/cc-pVTZ
ABC
0.11685 0.11685 0.06043

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.547
Cl2 0.000 1.631 -0.075
Cl3 1.412 -0.815 -0.075
Cl4 -1.412 -0.815 -0.075

Atom - Atom Distances (Å)
  N1 Cl2 Cl3 Cl4
N11.74541.74541.7454
Cl21.74542.82442.8244
Cl31.74542.82442.8244
Cl41.74542.82442.8244

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 108.011 Cl2 N1 Cl4 108.011
Cl3 N1 Cl4 108.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability