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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-974.669772
Energy at 298.15K-974.670197
HF Energy-973.995247
Nuclear repulsion energy137.441450
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=FULL/cc-pVTZ
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' 3490 3313 31.63 54.22 0.19 0.32
2 A' 1037 984 41.15 3.03 0.74 0.85
3 A' 648 615 1.15 14.47 0.05 0.10
4 A' 296 281 0.07 6.09 0.44 0.61
5 A" 1339 1271 1.01 1.75 0.75 0.86
6 A" 741 704 33.10 5.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 3774.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 3583.9 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=FULL/cc-pVTZ
ABC
1.19258 0.11743 0.10799

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.023 0.805 0.000
H2 -0.928 1.169 0.000
Cl3 0.023 -0.200 1.429
Cl4 0.023 -0.200 -1.429

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.01811.74711.7471
H21.01812.19552.1955
Cl31.74712.19552.8574
Cl41.74712.19552.8574

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 101.867 H2 N1 Cl4 101.867
Cl3 N1 Cl4 109.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability