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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: MP3/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/Def2TZVPP
 hartrees
Energy at 0K-974.610536
Energy at 298.15K-974.610972
HF Energy-973.982926
Nuclear repulsion energy137.693411
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 MP3/Def2TZVPP
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' 3570 3570 34.14      
2 A' 1042 1042 42.74      
3 A' 655 655 1.19      
4 A' 300 300 0.10      
5 A" 1375 1375 0.40      
6 A" 753 753 30.13      

Unscaled Zero Point Vibrational Energy (zpe) 3847.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3847.4 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 MP3/Def2TZVPP
ABC
1.21057 0.11749 0.10815

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.022 0.797 0.000
H2 -0.913 1.185 0.000
Cl3 0.022 -0.199 1.428
Cl4 0.022 -0.199 -1.428

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.01271.74151.7415
H21.01272.19802.1980
Cl31.74152.19802.8569
Cl41.74152.19802.8569

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 102.659 H2 N1 Cl4 102.659
Cl3 N1 Cl4 110.221
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability