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

using model chemistry: CCSD=FULL/cc-pCVTZ

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-pCVTZ
 hartrees
Energy at 0K-959.397415
Energy at 298.15K 
HF Energy-958.080033
Nuclear repulsion energy134.755609
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-pCVTZ
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 3158 3158 7.71      
2 A1 1496 1496 0.01      
3 A1 739 739 12.18      
4 A1 291 291 0.53      
5 A2 1203 1203 0.00      
6 B1 3234 3234 0.02      
7 B1 921 921 0.98      
8 B2 1317 1317 40.95      
9 B2 801 801 114.11      

Unscaled Zero Point Vibrational Energy (zpe) 6579.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6579.7 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-pCVTZ
ABC
1.08498 0.11054 0.10227

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.892 0.000 1.373
H3 0.892 0.000 1.373
Cl4 0.000 1.469 -0.216
Cl5 0.000 -1.469 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08051.08051.76541.7654
H21.08051.78412.34052.3405
H31.08051.78412.34052.3405
Cl41.76542.34052.34052.9377
Cl51.76542.34052.34052.9377

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 111.303 H2 C1 Cl4 108.239
H2 C1 Cl5 108.239 H3 C1 Cl4 108.239
H3 C1 Cl5 108.239 Cl4 C1 Cl5 112.617
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability