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

using model chemistry: CCSD=FULL/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-958.892252
Energy at 298.15K 
HF Energy-958.079824
Nuclear repulsion energy134.911620
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 CCSD=FULL/cc-pV(T+d)Z
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 3175 3175 7.82      
2 A1 1505 1505 0.01      
3 A1 742 742 11.82      
4 A1 291 291 0.52      
5 A2 1210 1210 0.00      
6 B1 3226 3226 0.02      
7 B1 921 921 1.05      
8 B2 1322 1322 40.82      
9 B2 805 805 113.66      

Unscaled Zero Point Vibrational Energy (zpe) 6597.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6597.9 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 CCSD=FULL/cc-pV(T+d)Z
ABC
1.08912 0.11074 0.10246

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.763
H2 -0.890 0.000 1.370
H3 0.890 0.000 1.370
Cl4 0.000 1.468 -0.215
Cl5 0.000 -1.468 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07721.07721.76351.7635
H21.07721.77932.33632.3363
H31.07721.77932.33632.3363
Cl41.76352.33632.33632.9352
Cl51.76352.33632.33632.9352

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 111.356 H2 C1 Cl4 108.217
H2 C1 Cl5 108.217 H3 C1 Cl4 108.217
H3 C1 Cl5 108.217 Cl4 C1 Cl5 112.654
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability