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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: CISD/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 CISD/6-311G*
 hartrees
Energy at 0K-515.389349
Energy at 298.15K-515.392012
HF Energy-515.080239
Nuclear repulsion energy51.668390
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 CISD/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' 3585 3317 2.17      
2 A' 1729 1600 28.81      
3 A' 1161 1074 93.22      
4 A' 729 675 4.65      
5 A" 3680 3405 6.59      
6 A" 1272 1177 1.10      

Unscaled Zero Point Vibrational Energy (zpe) 6078.1 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 5624.0 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 CISD/6-311G*
ABC
9.25463 0.47286 0.46210

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.042 1.125 0.000
Cl2 -0.042 -0.626 0.000
H3 0.500 1.388 0.811
H4 0.500 1.388 -0.811

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.75081.01031.0103
Cl21.75082.23762.2376
H31.01032.23761.6220
H41.01032.23761.6220

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 105.089 Cl2 N1 H4 105.089
H3 N1 H4 106.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability