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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-512.715739
Energy at 298.15K-512.718336
HF Energy-512.547324
Nuclear repulsion energy48.406850
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 CISD/3-21G
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' 3329 3134 2.99      
2 A' 1663 1565 24.81      
3 A' 1137 1071 54.99      
4 A' 616 580 10.73      
5 A" 3442 3240 0.22      
6 A" 1174 1105 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 5680.3 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 5346.9 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 CISD/3-21G
ABC
8.62544 0.40787 0.39969

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.044 1.224 0.000
Cl2 -0.044 -0.673 0.000
H3 0.526 1.434 0.834
H4 0.526 1.434 -0.834

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.89651.03131.0313
Cl21.89652.33642.3364
H31.03132.33641.6670
H41.03132.33641.6670

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 101.778 Cl2 N1 H4 101.778
H3 N1 H4 107.844
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability