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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: CCSD(T)/aug-cc-pVDZ

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)/aug-cc-pVDZ
 hartrees
Energy at 0K-515.453449
Energy at 298.15K-515.456064
HF Energy-515.080066
Nuclear repulsion energy50.508737
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)/aug-cc-pVDZ
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' 3408 3280        
2 A' 1576 1516        
3 A' 1104 1062        
4 A' 654 629        
5 A" 3508 3376        
6 A" 1179 1134        

Unscaled Zero Point Vibrational Energy (zpe) 5713.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5499.2 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(T)/aug-cc-pVDZ
ABC
8.75938 0.45048 0.44179

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.045 1.159 0.000
Cl2 -0.045 -0.640 0.000
H3 0.546 1.380 0.812
H4 0.546 1.380 -0.812

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.79891.02871.0287
Cl21.79892.25612.2561
H31.02872.25611.6247
H41.02872.25611.6247

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 102.414 Cl2 N1 H4 102.414
H3 N1 H4 104.313
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability