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

using model chemistry: CCD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-953.998123
Energy at 298.15K-954.000601
HF Energy-953.605665
Nuclear repulsion energy132.533562
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/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 A1 3142 3006 5.66      
2 A1 1542 1475 0.11      
3 A1 690 660 12.63      
4 A1 288 275 0.67      
5 A2 1238 1184 0.00      
6 B1 3213 3073 0.19      
7 B1 930 890 2.14      
8 B2 1355 1296 31.85      
9 B2 726 694 100.44      

Unscaled Zero Point Vibrational Energy (zpe) 6561.5 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 6276.1 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 CCD/3-21G*
ABC
1.03649 0.10724 0.09905

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.786
H2 -0.900 0.000 1.397
H3 0.900 0.000 1.397
Cl4 0.000 1.491 -0.221
Cl5 0.000 -1.491 -0.221

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08861.08861.79921.7992
H21.08861.80092.37772.3777
H31.08861.80092.37772.3777
Cl41.79922.37772.37772.9828
Cl51.79922.37772.37772.9828

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 111.617 H2 C1 Cl4 108.321
H2 C1 Cl5 108.321 H3 C1 Cl4 108.321
H3 C1 Cl5 108.321 Cl4 C1 Cl5 111.976
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability