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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: CCD/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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-515.465985
Energy at 298.15K-515.468640
HF Energy-515.057660
Nuclear repulsion energy51.699078
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 CCD/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' 3525 3339 6.45      
2 A' 1646 1559 23.18      
3 A' 1122 1063 68.58      
4 A' 731 692 2.65      
5 A" 3624 3432 13.53      
6 A" 1230 1165 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 5939.0 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5625.4 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 CCD/6-31G(2df,p)
ABC
9.05634 0.47432 0.46426

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 -0.624 0.000
H3 0.524 1.367 0.808
H4 0.524 1.367 -0.808

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.74971.01661.0166
Cl21.74972.22282.2228
H31.01662.22281.6158
H41.01662.22281.6158

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 103.759 Cl2 N1 H4 103.759
H3 N1 H4 105.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability