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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: CCSD(T)=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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-515.382266
Energy at 298.15K-515.384897
HF Energy-515.039883
Nuclear repulsion energy51.008859
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 CCSD(T)=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' 3419 3319        
2 A' 1666 1617        
3 A' 1155 1121        
4 A' 676 656        
5 A" 3529 3425        
6 A" 1231 1195        

Unscaled Zero Point Vibrational Energy (zpe) 5837.6 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 5666.5 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 CCSD(T)=FULL/6-31G*
ABC
8.89041 0.46090 0.45124

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.044 1.142 0.000
Cl2 -0.044 -0.633 0.000
H3 0.529 1.384 0.815
H4 0.529 1.384 -0.815

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.77571.02551.0255
Cl21.77572.25022.2502
H31.02552.25021.6305
H41.02552.25021.6305

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 103.645 Cl2 N1 H4 103.645
H3 N1 H4 105.308
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability