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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-969.839131
Energy at 298.15K-969.839436
HF Energy-969.429169
Nuclear repulsion energy132.883720
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 CCD/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 A' 3280 3137 8.24      
2 A' 1061 1015 49.69      
3 A' 550 526 1.23      
4 A' 282 269 0.05      
5 A" 1377 1317 0.35      
6 A" 655 627 49.18      

Unscaled Zero Point Vibrational Energy (zpe) 3602.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3445.5 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 CCD/3-21G*
ABC
1.09450 0.11026 0.10114

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.023 0.841 0.000
H2 -0.935 1.240 0.000
Cl3 0.023 -0.210 1.475
Cl4 0.023 -0.210 -1.475

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.03791.81051.8105
H21.03792.27872.2787
Cl31.81052.27872.9493
Cl41.81052.27872.9493

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 102.878 H2 N1 Cl4 102.878
Cl3 N1 Cl4 109.077
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability