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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: CISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G*
 hartrees
Energy at 0K-974.299945
Energy at 298.15K-974.300416
HF Energy-973.891778
Nuclear repulsion energy137.082736
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 CISD/6-31G*
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' 3594 3327 24.98      
2 A' 1083 1002 53.33      
3 A' 676 626 1.31      
4 A' 313 290 0.08      
5 A" 1456 1348 0.03      
6 A" 782 724 39.41      

Unscaled Zero Point Vibrational Energy (zpe) 3951.6 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3658.4 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 CISD/6-31G*
ABC
1.21402 0.11611 0.10697

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.022 0.793 0.000
H2 -0.904 1.215 0.000
Cl3 0.022 -0.199 1.437
Cl4 0.022 -0.199 -1.437

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.01711.74631.7463
H21.01712.21822.2182
Cl31.74632.21822.8743
Cl41.74632.21822.8743

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 103.621 H2 N1 Cl4 103.621
Cl3 N1 Cl4 110.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability