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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: MP3=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-515.589330
Energy at 298.15K-515.591985
HF Energy-515.109472
Nuclear repulsion energy51.847863
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 MP3=FULL/cc-pVTZ
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' 3558 3319 6.43      
2 A' 1633 1523 22.37      
3 A' 1099 1025 66.54      
4 A' 733 683 3.00      
5 A" 3649 3403 15.13      
6 A" 1218 1136 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 5944.9 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5544.3 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 MP3=FULL/cc-pVTZ
ABC
9.17926 0.47647 0.46617

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.043 1.123 0.000
Cl2 -0.043 -0.623 0.000
H3 0.515 1.365 0.806
H4 0.515 1.365 -0.806

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.74621.00951.0095
Cl21.74622.21612.2161
H31.00952.21611.6118
H41.00952.21611.6118

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 103.831 Cl2 N1 H4 103.831
H3 N1 H4 105.942
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability