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All results from a given calculation for NH2Cl (chloramine)

using model chemistry: MP2=FULL/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-515.156587
Energy at 298.15K-515.159163
HF Energy-514.991997
Nuclear repulsion energy48.723312
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 MP2=FULL/6-31G
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' 3436 3265 3.40 114.32 0.12 0.21
2 A' 1641 1559 27.23 15.65 0.49 0.66
3 A' 1062 1009 89.47 8.59 0.34 0.51
4 A' 605 575 5.07 28.74 0.22 0.37
5 A" 3584 3405 4.67 60.50 0.75 0.86
6 A" 1157 1099 0.01 9.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5742.5 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 5455.9 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 MP2=FULL/6-31G
ABC
8.86994 0.41391 0.40442

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.041 1.209 0.000
Cl2 -0.041 -0.670 0.000
H3 0.487 1.461 0.842
H4 0.487 1.461 -0.842

Atom - Atom Distances (Å)
  N1 Cl2 H3 H4
N11.87821.02511.0251
Cl21.87822.35082.3508
H31.02512.35081.6832
H41.02512.35081.6832

picture of chloramine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 N1 H3 104.254 Cl2 N1 H4 104.254
H3 N1 H4 110.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability