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

using model chemistry: MP2/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-958.483981
Energy at 298.15K-958.486493
HF Energy-958.039298
Nuclear repulsion energy133.437977
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 MP2/aug-cc-pVDZ
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 3150 3020 6.02 99.85 0.05 0.09
2 A1 1452 1392 0.00 6.10 0.68 0.81
3 A1 727 698 11.24 16.68 0.06 0.12
4 A1 289 278 0.43 3.87 0.42 0.59
5 A2 1181 1133 0.00 1.88 0.75 0.86
6 B1 3240 3107 0.34 46.38 0.75 0.86
7 B1 909 872 1.18 0.45 0.75 0.86
8 B2 1286 1233 38.98 0.00 0.75 0.86
9 B2 777 745 129.28 4.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6505.4 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 6238.7 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 MP2/aug-cc-pVDZ
ABC
1.05552 0.10866 0.10048

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
H2 -0.909 0.000 1.385
H3 0.909 0.000 1.385
Cl4 0.000 1.481 -0.218
Cl5 0.000 -1.481 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09451.09451.78401.7840
H21.09451.81852.36482.3648
H31.09451.81852.36482.3648
Cl41.78402.36482.36482.9627
Cl51.78402.36482.36482.9627

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 112.349 H2 C1 Cl4 108.071
H2 C1 Cl5 108.071 H3 C1 Cl4 108.071
H3 C1 Cl5 108.071 Cl4 C1 Cl5 112.268
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability