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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-969.430874
Energy at 298.15K-969.431177
HF Energy-969.215038
Nuclear repulsion energy128.038455
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 CID/3-21G
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' 3322 3095 9.89      
2 A' 1070 997 46.84      
3 A' 573 534 5.43      
4 A' 257 239 0.11      
5 A" 1334 1243 0.32      
6 A" 677 631 49.31      

Unscaled Zero Point Vibrational Energy (zpe) 3616.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3369.0 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 CID/3-21G
ABC
0.99212 0.10280 0.09404

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.023 0.893 0.000
H2 -0.957 1.230 0.000
Cl3 0.023 -0.220 1.527
Cl4 0.023 -0.220 -1.527

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.03671.88961.8896
H21.03672.32282.3228
Cl31.88962.32283.0545
Cl41.88962.32283.0545

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 101.038 H2 N1 Cl4 101.038
Cl3 N1 Cl4 107.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability