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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-515.413629
Energy at 298.15K-515.416286
HF Energy-515.079909
Nuclear repulsion energy51.485656
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 CCD/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' 3512 3355 1.12      
2 A' 1706 1629 28.29      
3 A' 1153 1101 89.47      
4 A' 719 686 3.54      
5 A" 3610 3448 4.04      
6 A" 1253 1197 1.12      

Unscaled Zero Point Vibrational Energy (zpe) 5976.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5708.2 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 CCD/6-311G*
ABC
9.16125 0.46969 0.45912

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.042 1.128 0.000
Cl2 -0.042 -0.628 0.000
H3 0.506 1.391 0.813
H4 0.506 1.391 -0.813

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.75661.01531.0153
Cl21.75662.24492.2449
H31.01532.24491.6263
H41.01532.24491.6263

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 104.997 Cl2 N1 H4 104.997
H3 N1 H4 106.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability