return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-1433.417322
Energy at 298.15K-1433.418581
HF Energy-1432.802722
Nuclear repulsion energy265.768609
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/cc-pVDZ
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 567 537 0.38      
2 A1 368 349 0.12      
3 E 697 661 53.24      
3 E 697 661 53.24      
4 E 272 258 0.36      
4 E 272 258 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 1436.4 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1361.6 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 MP3/cc-pVDZ
ABC
0.11274 0.11274 0.05839

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.569
Cl2 0.000 1.659 -0.078
Cl3 1.437 -0.829 -0.078
Cl4 -1.437 -0.829 -0.078

Atom - Atom Distances (Å)
  N1 Cl2 Cl3 Cl4
N11.78071.78071.7807
Cl21.78072.87332.8733
Cl31.78072.87332.8733
Cl41.78072.87332.8733

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 107.563 Cl2 N1 Cl4 107.563
Cl3 N1 Cl4 107.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability