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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: QCISD/6-31G

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/6-31G
 hartrees
Energy at 0K-974.051869
Energy at 298.15K-974.052019
HF Energy-973.808778
Nuclear repulsion energy125.565430
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/6-31G
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' 3300 3180 8.62      
2 A' 1030 993 42.73      
3 A' 502 483 4.40      
4 A' 234 226 0.04      
5 A" 1271 1225 0.60      
6 A" 573 552 50.08      

Unscaled Zero Point Vibrational Energy (zpe) 3455.1 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 3329.4 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/6-31G
ABC
0.97682 0.09812 0.08999

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.023 0.900 0.000
H2 -0.963 1.232 0.000
Cl3 0.023 -0.222 1.563
Cl4 0.023 -0.222 -1.563

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.04081.92441.9244
H21.04082.35192.3519
Cl31.92442.35193.1268
Cl41.92442.35193.1268

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 100.716 H2 N1 Cl4 100.716
Cl3 N1 Cl4 108.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability