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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: QCISD(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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-515.453676
Energy at 298.15K-515.456291
HF Energy-515.080040
Nuclear repulsion energy50.499790
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 QCISD(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' 3406 3330        
2 A' 1575 1540        
3 A' 1103 1079        
4 A' 653 639        
5 A" 3506 3428        
6 A" 1178 1152        

Unscaled Zero Point Vibrational Energy (zpe) 5710.4 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 5583.6 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 QCISD(T)/aug-cc-pVDZ
ABC
8.75611 0.45031 0.44163

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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
N11.79931.02881.0288
Cl21.79932.25622.2562
H31.02882.25621.6248
H41.02882.25621.6248

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 102.397 Cl2 N1 H4 102.397
H3 N1 H4 104.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability