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

using model chemistry: CCSD=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-958.583359
Energy at 298.15K-958.585890
HF Energy-958.048979
Nuclear repulsion energy133.562016
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/TZVP
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 3174 3007 11.28      
2 A1 1494 1416 0.62      
3 A1 732 694 13.84      
4 A1 291 276 0.64      
5 A2 1209 1145 0.00      
6 B1 3255 3084 0.78      
7 B1 925 876 0.85      
8 B2 1354 1283 65.85      
9 B2 796 754 116.58      

Unscaled Zero Point Vibrational Energy (zpe) 6614.7 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 6267.4 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/TZVP
ABC
1.07840 0.10816 0.10019

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.894 0.000 1.375
H3 0.894 0.000 1.375
Cl4 0.000 1.485 -0.216
Cl5 0.000 -1.485 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08171.08171.78091.7809
H21.08171.78842.35342.3534
H31.08171.78842.35342.3534
Cl41.78092.35342.35342.9701
Cl51.78092.35342.35342.9701

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 111.519 H2 C1 Cl4 108.094
H2 C1 Cl5 108.094 H3 C1 Cl4 108.094
H3 C1 Cl5 108.094 Cl4 C1 Cl5 112.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability