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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: QCISD/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G(2df,p)
 hartrees
Energy at 0K-515.468235
Energy at 298.15K-515.470881
HF Energy-515.057458
Nuclear repulsion energy51.556385
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 QCISD/6-31G(2df,p)
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' 3509 3325 5.39      
2 A' 1639 1553 22.99      
3 A' 1124 1065 65.34      
4 A' 711 673 2.61      
5 A" 3607 3418 11.94      
6 A" 1224 1159 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5907.0 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 5596.3 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 QCISD/6-31G(2df,p)
ABC
9.01932 0.47133 0.46149

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.044 1.130 0.000
Cl2 -0.044 -0.626 0.000
H3 0.527 1.367 0.808
H4 0.527 1.367 -0.808

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.75601.01751.0175
Cl21.75602.22492.2249
H31.01752.22491.6158
H41.01752.22491.6158

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 103.454 Cl2 N1 H4 103.454
H3 N1 H4 105.127
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability