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

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CBS-Q
 hartrees
Energy at 0K-958.714788
Energy at 298.15K-958.710290
HF Energy-957.987196
Nuclear repulsion energy134.388501
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 CBS-Q
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 3318 3318 11.67 91.81 0.11 0.20
2 A1 1606 1606 0.46 12.07 0.75 0.86
3 A1 772 772 21.89 19.19 0.12 0.22
4 A1 310 310 0.79 6.01 0.55 0.71
5 A2 1303 1303 0.00 11.22 0.75 0.86
6 B1 3405 3405 0.31 63.21 0.75 0.86
7 B1 987 987 0.85 3.10 0.75 0.86
8 B2 1435 1435 71.95 1.39 0.75 0.86
9 B2 841 841 160.00 11.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6987.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6987.9 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 CBS-Q
ABC
1.08128 0.10942 0.10131

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.889 0.000 1.373
H3 0.889 0.000 1.373
Cl4 0.000 1.474 -0.216
Cl5 0.000 -1.474 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07721.07721.77051.7705
H21.07721.77812.34252.3425
H31.07721.77812.34252.3425
Cl41.77052.34252.34252.9489
Cl51.77052.34252.34252.9489

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 111.238 H2 C1 Cl4 108.216
H2 C1 Cl5 108.216 H3 C1 Cl4 108.216
H3 C1 Cl5 108.216 Cl4 C1 Cl5 112.774
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability