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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: MP2/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-39.995974
Energy at 298.15K-39.996379
HF Energy-39.539429
Nuclear repulsion energy35.618778
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/CEP-121G*
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' 3442 3279 16.67 61.80 0.24 0.38
2 A' 1072 1021 43.06 4.11 0.73 0.85
3 A' 646 615 0.46 14.26 0.06 0.12
4 A' 290 276 0.06 7.73 0.44 0.61
5 A" 1363 1299 0.41 4.39 0.75 0.86
6 A" 719 685 46.47 8.36 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3765.7 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 3588.0 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 MP2/CEP-121G*
ABC
1.15004 0.11329 0.10417

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.023 0.821 0.000
H2 -0.939 1.189 0.000
Cl3 0.023 -0.204 1.455
Cl4 0.023 -0.204 -1.455

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.03011.77931.7793
H21.03012.23182.2318
Cl31.77932.23182.9093
Cl41.77932.23182.9093

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 101.868 H2 N1 Cl4 101.868
Cl3 N1 Cl4 109.677
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability