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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-969.810149
Energy at 298.15K-969.810435
HF Energy-969.428435
Nuclear repulsion energy132.590860
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 MP2/3-21G*
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' 3262 3103 12.39 84.36 0.23 0.37
2 A' 1064 1012 48.90 7.69 0.75 0.85
3 A' 539 513 1.43 14.92 0.05 0.10
4 A' 279 266 0.05 7.92 0.44 0.61
5 A" 1362 1296 1.10 4.80 0.75 0.86
6 A" 640 609 58.41 9.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3572.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 3398.8 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 MP2/3-21G*
ABC
1.08356 0.10994 0.10080

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.023 0.847 0.000
H2 -0.946 1.225 0.000
Cl3 0.023 -0.210 1.477
Cl4 0.023 -0.210 -1.477

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.04011.81621.8162
H21.04012.27612.2761
Cl31.81622.27612.9534
Cl41.81622.27612.9534

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 102.227 H2 N1 Cl4 102.227
Cl3 N1 Cl4 108.794
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability