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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-512.713580
Energy at 298.15K-512.716188
HF Energy-512.547735
Nuclear repulsion energy48.597057
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 CID/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' 3351 3122 2.71      
2 A' 1673 1558 24.68      
3 A' 1134 1057 59.98      
4 A' 634 591 7.97      
5 A" 3464 3227 0.24      
6 A" 1182 1101 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 5718.9 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 5327.7 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 CID/3-21G
ABC
8.67700 0.41157 0.40315

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.043 1.217 0.000
Cl2 -0.043 -0.670 0.000
H3 0.521 1.435 0.833
H4 0.521 1.435 -0.833

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.88681.02991.0299
Cl21.88682.33332.3333
H31.02992.33331.6662
H41.02992.33331.6662

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 102.236 Cl2 N1 H4 102.236
H3 N1 H4 107.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability