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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: MP4/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/cc-pVDZ
 hartrees
Energy at 0K-515.417259
Energy at 298.15K-515.419882
HF Energy-515.070750
Nuclear repulsion energy50.691898
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 MP4/cc-pVDZ
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' 3427 3313        
2 A' 1597 1544        
3 A' 1121 1084        
4 A' 666 644        
5 A" 3528 3411        
6 A" 1184 1145        

Unscaled Zero Point Vibrational Energy (zpe) 5761.3 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 5570.6 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 MP4/cc-pVDZ
ABC
8.70788 0.45446 0.44607

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.046 1.155 0.000
Cl2 -0.046 -0.636 0.000
H3 0.557 1.368 0.808
H4 0.557 1.368 -0.808

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.79121.03061.0306
Cl21.79122.24342.2434
H31.03062.24341.6166
H41.03062.24341.6166

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 101.917 Cl2 N1 H4 101.917
H3 N1 H4 103.314
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability