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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: CCSD/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/6-31G**
 hartrees
Energy at 0K-515.381065
Energy at 298.15K-515.383709
HF Energy-515.047796
Nuclear repulsion energy51.348682
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/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' 3526 3288 1.21      
2 A' 1657 1545 22.77      
3 A' 1133 1057 68.45      
4 A' 705 657 3.11      
5 A" 3633 3388 3.72      
6 A" 1234 1150 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5943.8 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 5543.2 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/6-31G**
ABC
9.05594 0.46686 0.45702

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.044 1.134 0.000
Cl2 -0.044 -0.629 0.000
H3 0.522 1.380 0.809
H4 0.522 1.380 -0.809

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.76361.01751.0175
Cl21.76362.23922.2392
H31.01752.23921.6183
H41.01752.23921.6183

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 104.001 Cl2 N1 H4 104.001
H3 N1 H4 105.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability