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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: MP3=FULL/daug-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 MP3=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-515.607952
Energy at 298.15K-515.610603
HF Energy-515.111674
Nuclear repulsion energy51.901800
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 MP3=FULL/daug-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' 3565 3565 7.14      
2 A' 1624 1624 21.12      
3 A' 1090 1090 61.40      
4 A' 734 734 2.67      
5 A" 3633 3633 20.22      
6 A" 1218 1218 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 5931.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5931.3 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 MP3=FULL/daug-cc-pVTZ
ABC
9.20681 0.47765 0.46717

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.043 1.121 0.000
Cl2 -0.043 -0.622 0.000
H3 0.511 1.368 0.807
H4 0.511 1.368 -0.807

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.74341.00931.0093
Cl21.74342.21792.2179
H31.00932.21791.6133
H41.00932.21791.6133

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 104.161 Cl2 N1 H4 104.161
H3 N1 H4 106.112
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability