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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-515.392402
Energy at 298.15K-515.395059
HF Energy-515.079999
Nuclear repulsion energy51.578080
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 MP2/6-311G*
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' 3522 3347 2.53 87.07 0.11 0.20
2 A' 1701 1616 30.16 8.97 0.64 0.78
3 A' 1143 1087 96.43 2.40 0.69 0.82
4 A' 723 687 4.09 20.83 0.24 0.38
5 A" 3631 3450 8.24 49.89 0.75 0.86
6 A" 1250 1188 1.34 5.96 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5984.9 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 5687.4 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 MP2/6-311G*
ABC
9.17509 0.47168 0.46091

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.042 1.126 0.000
Cl2 -0.042 -0.627 0.000
H3 0.503 1.390 0.814
H4 0.503 1.390 -0.814

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.75271.01481.0148
Cl21.75272.24242.2424
H31.01482.24241.6283
H41.01482.24241.6283

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 105.098 Cl2 N1 H4 105.098
H3 N1 H4 106.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability