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All results from a given calculation for NHCl2 (dichloroamine)

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-969.794545
Energy at 298.15K-969.794923
HF Energy-969.431700
Nuclear repulsion energy134.623315
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 CID/3-21G*
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' 3426 3188 19.06      
2 A' 1050 977 57.54      
3 A' 583 543 1.16      
4 A' 298 277 0.08      
5 A" 1430 1330 0.08      
6 A" 719 669 50.99      

Unscaled Zero Point Vibrational Energy (zpe) 3752.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 3492.1 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 CID/3-21G*
ABC
1.15335 0.11240 0.10335

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.022 0.813 0.000
H2 -0.902 1.261 0.000
Cl3 0.022 -0.205 1.461
Cl4 0.022 -0.205 -1.461

Atom - Atom Distances (Å)
  N1 H2 Cl3 Cl4
N11.02701.78061.7806
H21.02702.26652.2665
Cl31.78062.26652.9216
Cl41.78062.26652.9216

picture of dichloroamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 N1 Cl3 104.436 H2 N1 Cl4 104.436
Cl3 N1 Cl4 110.252
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability