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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: QCISD(T)/3-21G

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(T)/3-21G
 hartrees
Energy at 0K-512.731058
Energy at 298.15K-512.733618
Nuclear repulsion energy47.707994
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(T)/3-21G
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' 3205 3056        
2 A' 1625 1550        
3 A' 1132 1080        
4 A' 566 540        
5 A" 3323 3169        
6 A" 1133 1080        

Unscaled Zero Point Vibrational Energy (zpe) 5491.8 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 5237.5 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(T)/3-21G
ABC
8.40817 0.39494 0.38761

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.045 1.248 0.000
Cl2 -0.045 -0.683 0.000
H3 0.546 1.436 0.835
H4 0.546 1.436 -0.835

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.93031.04041.0404
Cl21.93032.35272.3527
H31.04042.35271.6704
H41.04042.35271.6704

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 100.425 Cl2 N1 H4 100.425
H3 N1 H4 106.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability