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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-515.439785
Energy at 298.15K-515.442438
HF Energy-515.057552
Nuclear repulsion energy51.737151
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 MP2/6-31G(2df,p)
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' 3508 3313 8.11 80.04 0.09 0.17
2 A' 1626 1536 23.61 6.78 0.52 0.68
3 A' 1113 1051 68.74 2.17 0.75 0.86
4 A' 731 691 2.95 16.05 0.19 0.32
5 A" 3616 3415 17.73 43.77 0.75 0.86
6 A" 1221 1153 0.00 3.78 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5907.2 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 5579.4 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 MP2/6-31G(2df,p)
ABC
9.00538 0.47540 0.46542

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.044 1.125 0.000
Cl2 -0.044 -0.623 0.000
H3 0.529 1.361 0.808
H4 0.529 1.361 -0.808

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.74821.01821.0182
Cl21.74822.21802.2180
H31.01822.21801.6162
H41.01822.21801.6162

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 103.425 Cl2 N1 H4 103.425
H3 N1 H4 105.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability