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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: QCISD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/TZVP
 hartrees
Energy at 0K-974.458888
Energy at 298.15K-974.459292
HF Energy-973.962089
Nuclear repulsion energy135.379001
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/TZVP
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' 3506 3349 16.19      
2 A' 1030 984 42.02      
3 A' 638 610 0.60      
4 A' 290 277 0.09      
5 A" 1328 1269 0.15      
6 A" 729 697 43.65      

Unscaled Zero Point Vibrational Energy (zpe) 3760.5 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 3592.4 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 QCISD/TZVP
ABC
1.18917 0.11302 0.10421

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.022 0.805 0.000
H2 -0.921 1.189 0.000
Cl3 0.022 -0.201 1.457
Cl4 0.022 -0.201 -1.457

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.01901.77001.7700
H21.01902.22362.2236
Cl31.77002.22362.9131
Cl41.77002.22362.9131

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 102.372 H2 N1 Cl4 102.372
Cl3 N1 Cl4 110.750
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability