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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-515.378045
Energy at 298.15K-515.380698
HF Energy-515.051596
Nuclear repulsion energy51.656738
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/6-31+G**
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' 3539 3324 4.27 91.76 0.09 0.16
2 A' 1653 1552 32.02 5.76 0.72 0.84
3 A' 1102 1035 89.85 1.96 0.12 0.21
4 A' 735 691 4.71 21.87 0.26 0.41
5 A" 3660 3437 16.81 45.01 0.75 0.86
6 A" 1219 1145 0.05 5.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5953.8 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 5591.8 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/6-31+G**
ABC
9.16366 0.47367 0.46276

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.042 1.122 0.000
Cl2 -0.042 -0.626 0.000
H3 0.503 1.391 0.815
H4 0.503 1.391 -0.815

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.74831.01651.0165
Cl21.74832.24232.2423
H31.01652.24231.6303
H41.01652.24231.6303

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 105.308 Cl2 N1 H4 105.308
H3 N1 H4 106.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability