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

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-1433.355452
Energy at 298.15K-1433.356688
HF Energy-1432.736006
Nuclear repulsion energy266.072416
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 QCISD/6-31+G**
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 561 530 0.03      
2 A1 366 346 0.25      
3 E 698 660 55.23      
3 E 698 660 55.23      
4 E 268 253 0.38      
4 E 268 253 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 1429.6 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1351.6 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 QCISD/6-31+G**
ABC
0.11288 0.11288 0.05835

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.553
Cl2 0.000 1.659 -0.076
Cl3 1.437 -0.830 -0.076
Cl4 -1.437 -0.830 -0.076

Atom - Atom Distances (Å)
  N1 Cl2 Cl3 Cl4
N11.77461.77461.7746
Cl21.77462.87432.8743
Cl31.77462.87432.8743
Cl41.77462.87432.8743

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 108.158 Cl2 N1 Cl4 108.158
Cl3 N1 Cl4 108.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability