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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-1426.179581
Energy at 298.15K-1426.180335
HF Energy-1425.864672
Nuclear repulsion energy245.023209
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/3-21G
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 454 433 12.90      
2 A1 291 278 0.40      
3 E 557 532 45.61      
3 E 557 532 45.61      
4 E 208 199 0.52      
4 E 208 199 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 1137.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1086.4 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 MP2=FULL/3-21G
ABC
0.09652 0.09652 0.05074

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.731
Cl2 0.000 1.780 -0.100
Cl3 1.541 -0.890 -0.100
Cl4 -1.541 -0.890 -0.100

Atom - Atom Distances (Å)
  N1 Cl2 Cl3 Cl4
N11.96431.96431.9643
Cl21.96433.08233.0823
Cl31.96433.08233.0823
Cl41.96433.08233.0823

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 103.367 Cl2 N1 Cl4 103.367
Cl3 N1 Cl4 103.367
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability