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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

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(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-974.847728
Energy at 298.15K-974.848130
HF Energy-973.981579
Nuclear repulsion energy137.162024
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(T)=FULL/6-311+G(3df,2p)
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' 3473 3473        
2 A' 1041 1041        
3 A' 629 629        
4 A' 296 296        
5 A" 1359 1359        
6 A" 711 711        

Unscaled Zero Point Vibrational Energy (zpe) 3754.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3754.7 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(T)=FULL/6-311+G(3df,2p)
ABC
1.19501 0.11678 0.10745

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.023 0.803 0.000
H2 -0.923 1.185 0.000
Cl3 0.023 -0.200 1.433
Cl4 0.023 -0.200 -1.433

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.02011.74901.7490
H21.02012.20592.2059
Cl31.74902.20592.8656
Cl41.74902.20592.8656

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 102.406 H2 N1 Cl4 102.406
Cl3 N1 Cl4 110.010
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability