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: MP4=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/Def2TZVPP
 hartrees
Energy at 0K-515.740769
Energy at 298.15K-515.743402
HF Energy-515.103759
Nuclear repulsion energy51.621406
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 MP4=FULL/Def2TZVPP
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' 3456 3456        
2 A' 1608 1608        
3 A' 1084 1084        
4 A' 699 699        
5 A" 3555 3555        
6 A" 1194 1194        

Unscaled Zero Point Vibrational Energy (zpe) 5797.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5797.6 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 MP4=FULL/Def2TZVPP
ABC
9.04289 0.47259 0.46263

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.044 1.128 0.000
Cl2 -0.044 -0.625 0.000
H3 0.525 1.366 0.808
H4 0.525 1.366 -0.808

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.75361.01631.0163
Cl21.75362.22302.2230
H31.01632.22301.6159
H41.01632.22301.6159

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 103.528 Cl2 N1 H4 103.528
H3 N1 H4 105.308
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability