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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-974.499972
Energy at 298.15K-974.500312
HF Energy-973.951106
Nuclear repulsion energy134.012657
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 CCSD(T)=FULL/aug-cc-pVDZ
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' 3399 3301        
2 A' 1053 1023        
3 A' 606 589        
4 A' 278 270        
5 A" 1313 1276        
6 A" 649 630        

Unscaled Zero Point Vibrational Energy (zpe) 3649.2 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 3544.1 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
1.11232 0.11215 0.10294

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.023 0.840 0.000
H2 -0.958 1.160 0.000
Cl3 0.023 -0.207 1.462
Cl4 0.023 -0.207 -1.462

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.03261.79791.7979
H21.03262.22932.2293
Cl31.79792.22932.9237
Cl41.79792.22932.9237

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 100.415 H2 N1 Cl4 100.415
Cl3 N1 Cl4 108.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability