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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-36.135724
Energy at 298.15K-36.138143
HF Energy-35.958814
Nuclear repulsion energy34.475133
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/CEP-121G
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 3095 3020 15.92 96.58 0.08 0.14
2 A1 1446 1411 0.93 14.30 0.69 0.82
3 A1 655 640 13.59 21.48 0.11 0.20
4 A1 264 258 1.08 12.01 0.57 0.73
5 A2 1169 1141 0.00 18.75 0.75 0.86
6 B1 3214 3136 3.60 47.72 0.75 0.86
7 B1 886 865 0.99 6.25 0.75 0.86
8 B2 1332 1300 56.74 3.71 0.75 0.86
9 B2 710 693 116.51 12.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6385.6 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 6232.3 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/CEP-121G
ABC
0.99214 0.09889 0.09158

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.810
H2 -0.916 0.000 1.406
H3 0.916 0.000 1.406
Cl4 0.000 1.553 -0.226
Cl5 0.000 -1.553 -0.226

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09201.09201.86731.8673
H21.09201.83122.43162.4316
H31.09201.83122.43162.4316
Cl41.86732.43162.43163.1069
Cl51.86732.43162.43163.1069

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 113.948 H2 C1 Cl4 107.603
H2 C1 Cl5 107.603 H3 C1 Cl4 107.603
H3 C1 Cl5 107.603 Cl4 C1 Cl5 112.597
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability