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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: QCISD(T)/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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-974.637184
Energy at 298.15K-974.637572
HF Energy-973.980994
Nuclear repulsion energy136.677038
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)/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' 3459 3299        
2 A' 1039 990        
3 A' 623 594        
4 A' 293 279        
5 A" 1347 1284        
6 A" 698 665        

Unscaled Zero Point Vibrational Energy (zpe) 3728.7 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 3556.0 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)/6-311+G(3df,2p)
ABC
1.18296 0.11603 0.10673

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.023 0.808 0.000
H2 -0.928 1.182 0.000
Cl3 0.023 -0.201 1.437
Cl4 0.023 -0.201 -1.437

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.02201.75621.7562
H21.02202.21002.2100
Cl31.75622.21002.8747
Cl41.75622.21002.8747

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 102.150 H2 N1 Cl4 102.150
Cl3 N1 Cl4 109.860
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability