return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for NH2Cl (chloramine)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

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)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-515.625327
Energy at 298.15K-515.627961
HF Energy-515.110902
Nuclear repulsion energy51.527956
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)=FULL/aug-cc-pVTZ
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' 3485 3358        
2 A' 1599 1541        
3 A' 1083 1044        
4 A' 695 670        
5 A" 3564 3434        
6 A" 1195 1152        

Unscaled Zero Point Vibrational Energy (zpe) 5810.4 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 5599.5 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)=FULL/aug-cc-pVTZ
ABC
9.06182 0.47039 0.46040

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.043 1.131 0.000
Cl2 -0.043 -0.627 0.000
H3 0.522 1.369 0.809
H4 0.522 1.369 -0.809

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.75811.01491.0149
Cl21.75812.22602.2260
H31.01492.22601.6180
H41.01492.22601.6180

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 103.518 Cl2 N1 H4 103.518
H3 N1 H4 105.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability