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All results from a given calculation for NH2Cl (chloramine)

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-512.897186
Energy at 298.15K-512.899788
HF Energy-512.654585
Nuclear repulsion energy50.414260
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' 3348 3185 1.53 101.16 0.11 0.20
2 A' 1688 1606 20.64 15.37 0.46 0.63
3 A' 1096 1043 81.34 7.15 0.50 0.66
4 A' 629 599 7.00 23.44 0.20 0.34
5 A" 3468 3299 2.33 58.11 0.75 0.86
6 A" 1225 1166 0.10 8.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5727.5 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 5448.6 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
8.84083 0.44961 0.43900

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 -0.042 1.156 0.000
Cl2 -0.042 -0.642 0.000
H3 0.502 1.413 0.835
H4 0.502 1.413 -0.835

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.79791.02951.0295
Cl21.79792.28432.2843
H31.02952.28431.6707
H41.02952.28431.6707

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 104.482 Cl2 N1 H4 104.482
H3 N1 H4 108.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability