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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-515.409624
Energy at 298.15K-515.412258
HF Energy-515.071258
Nuclear repulsion energy50.908187
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/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' 3455 3273 1.50      
2 A' 1611 1526 20.36      
3 A' 1127 1067 48.30      
4 A' 686 649 3.15      
5 A" 3554 3366 3.84      
6 A" 1199 1136 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 5815.3 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 5508.8 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/cc-pVDZ
ABC
8.77668 0.45882 0.45004

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.046 1.148 0.000
Cl2 -0.046 -0.634 0.000
H3 0.549 1.369 0.809
H4 0.549 1.369 -0.809

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.78161.02821.0282
Cl21.78162.24052.2405
H31.02822.24051.6177
H41.02822.24051.6177

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 102.424 Cl2 N1 H4 102.424
H3 N1 H4 103.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability