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All results from a given calculation for NHCl2 (dichloroamine)

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

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/6-31+G**
 hartrees
Energy at 0K-974.368047
Energy at 298.15K-974.368482
HF Energy-973.897991
Nuclear repulsion energy136.281018
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/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 A' 3554 3349 23.26      
2 A' 1066 1005 46.82      
3 A' 653 616 1.03      
4 A' 300 283 0.05      
5 A" 1394 1314 0.14      
6 A" 750 706 33.21      

Unscaled Zero Point Vibrational Energy (zpe) 3858.0 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3635.4 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 CCD/6-31+G**
ABC
1.19677 0.11481 0.10576

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.022 0.800 0.000
H2 -0.911 1.211 0.000
Cl3 0.022 -0.200 1.445
Cl4 0.022 -0.200 -1.445

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.01981.75771.7577
H21.01982.22532.2253
Cl31.75772.22532.8904
Cl41.75772.22532.8904

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 103.267 H2 N1 Cl4 103.267
Cl3 N1 Cl4 110.619
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability