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

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G
 hartrees
Energy at 0K-958.109049
Energy at 298.15K-958.111457
HF Energy-957.920831
Nuclear repulsion energy128.406437
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=FULL/6-31G
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 3201 3041 5.00 89.87 0.11 0.19
2 A1 1511 1436 0.15 15.46 0.75 0.85
3 A1 648 616 13.45 17.59 0.13 0.22
4 A1 267 253 0.92 10.24 0.58 0.73
5 A2 1194 1134 0.00 18.59 0.75 0.86
6 B1 3303 3138 0.11 55.48 0.75 0.86
7 B1 904 859 2.32 6.06 0.75 0.86
8 B2 1333 1267 44.67 3.40 0.75 0.86
9 B2 698 663 114.11 10.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6528.9 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 6203.1 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=FULL/6-31G
ABC
0.99318 0.09978 0.09232

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.811
H2 -0.908 0.000 1.406
H3 0.908 0.000 1.406
Cl4 0.000 1.547 -0.226
Cl5 0.000 -1.547 -0.226

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08611.08611.86171.8617
H21.08611.81642.42492.4249
H31.08611.81642.42492.4249
Cl41.86172.42492.42493.0931
Cl51.86172.42492.42493.0931

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 113.481 H2 C1 Cl4 107.776
H2 C1 Cl5 107.776 H3 C1 Cl4 107.776
H3 C1 Cl5 107.776 Cl4 C1 Cl5 112.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability