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All results from a given calculation for CH2Cl2 (Methylene chloride)

using model chemistry: CCD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31G
 hartrees
Energy at 0K-958.124398
Energy at 298.15K-958.126795
HF Energy-957.920552
Nuclear repulsion energy128.237174
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 CCD/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 A1 3165 3036 5.43      
2 A1 1495 1434 0.04      
3 A1 643 617 12.00      
4 A1 264 254 0.99      
5 A2 1181 1133 0.00      
6 B1 3259 3127 0.47      
7 B1 894 858 2.08      
8 B2 1319 1266 40.10      
9 B2 699 671 91.92      

Unscaled Zero Point Vibrational Energy (zpe) 6459.4 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 6197.8 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 CCD/6-31G
ABC
0.98858 0.09959 0.09213

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.812
H2 -0.910 0.000 1.411
H3 0.910 0.000 1.411
Cl4 0.000 1.548 -0.226
Cl5 0.000 -1.548 -0.226

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08911.08911.86411.8641
H21.08911.81992.42982.4298
H31.08911.81992.42982.4298
Cl41.86412.42982.42983.0961
Cl51.86412.42982.42983.0961

picture of Methylene chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 113.331 H2 C1 Cl4 107.827
H2 C1 Cl5 107.827 H3 C1 Cl4 107.827
H3 C1 Cl5 107.827 Cl4 C1 Cl5 112.290
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability