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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-515.370007
Energy at 298.15K-515.372663
HF Energy-515.048085
Nuclear repulsion energy51.623772
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 MP2=FULL/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' 3536 3304 2.63 94.14 0.10 0.18
2 A' 1655 1546 23.51 11.40 0.52 0.69
3 A' 1122 1049 75.78 4.42 0.65 0.78
4 A' 733 685 3.41 19.98 0.23 0.37
5 A" 3652 3412 7.43 52.90 0.75 0.86
6 A" 1237 1156 0.00 6.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5966.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 5575.5 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 MP2=FULL/6-31G**
ABC
9.09040 0.47275 0.46255

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.043 1.126 0.000
Cl2 -0.043 -0.626 0.000
H3 0.519 1.377 0.809
H4 0.519 1.377 -0.809

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.75171.01671.0167
Cl21.75172.23182.2318
H31.01672.23181.6187
H41.01672.23181.6187

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 104.280 Cl2 N1 H4 104.280
H3 N1 H4 105.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability