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

using model chemistry: CCD/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-958.682142
Energy at 298.15K-958.684671
HF Energy-958.079468
Nuclear repulsion energy134.502591
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/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 A1 3155 3155 5.45      
2 A1 1504 1504 0.05      
3 A1 740 740 11.01      
4 A1 290 290 0.50      
5 A2 1208 1208 0.00      
6 B1 3228 3228 0.22      
7 B1 926 926 0.92      
8 B2 1323 1323 40.13      
9 B2 804 804 111.46      

Unscaled Zero Point Vibrational Energy (zpe) 6589.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6589.2 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/daug-cc-pVTZ
ABC
1.07478 0.11031 0.10199

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.768
H2 -0.895 0.000 1.377
H3 0.895 0.000 1.377
Cl4 0.000 1.470 -0.217
Cl5 0.000 -1.470 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08211.08211.76991.7699
H21.08211.79012.34562.3456
H31.08211.79012.34562.3456
Cl41.76992.34562.34562.9408
Cl51.76992.34562.34562.9408

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 111.606 H2 C1 Cl4 108.230
H2 C1 Cl5 108.230 H3 C1 Cl4 108.230
H3 C1 Cl5 108.230 Cl4 C1 Cl5 112.360
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability