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

using model chemistry: MP4/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/TZVP
 hartrees
Energy at 0K-1433.496321
Energy at 298.15K-1433.497414
HF Energy-1432.820390
Nuclear repulsion energy262.756176
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 MP4/TZVP
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 525 505        
2 A1 345 333        
3 E 637 613        
3 E 637 613        
4 E 251 241        
4 E 251 241        

Unscaled Zero Point Vibrational Energy (zpe) 1322.4 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 1273.4 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 MP4/TZVP
ABC
0.11027 0.11027 0.05718

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.584
Cl2 0.000 1.676 -0.080
Cl3 1.452 -0.838 -0.080
Cl4 -1.452 -0.838 -0.080

Atom - Atom Distances (Å)
  N1 Cl2 Cl3 Cl4
N11.80331.80331.8033
Cl21.80332.90372.9037
Cl31.80332.90372.9037
Cl41.80332.90372.9037

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 107.240 Cl2 N1 Cl4 107.240
Cl3 N1 Cl4 107.240
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability