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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-515.335213
Energy at 298.15K-515.337879
HF Energy-515.041051
Nuclear repulsion energy51.642246
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 CID/6-31G*
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' 3550 3279 3.65      
2 A' 1710 1579 27.52      
3 A' 1158 1070 83.56      
4 A' 747 690 3.71      
5 A" 3655 3376 8.22      
6 A" 1270 1173 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 6044.9 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 5583.6 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 CID/6-31G*
ABC
9.11462 0.47329 0.46275

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.043 1.124 0.000
Cl2 -0.043 -0.626 0.000
H3 0.512 1.382 0.813
H4 0.512 1.382 -0.813

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.75001.01681.0168
Cl21.75002.23582.2358
H31.01682.23581.6250
H41.01682.23581.6250

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 104.689 Cl2 N1 H4 104.689
H3 N1 H4 106.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability