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

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.027350
HF Energy-0.027350
Nuclear repulsion energy61.103885
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 PM3
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 3077 2997 6.11 97.96 0.15 0.27
2 A1 1353 1317 4.10 26.68 0.65 0.78
3 A1 671 653 12.36 46.53 0.15 0.27
4 A1 275 268 1.17 14.67 0.66 0.80
5 A2 1089 1061 0.00 35.17 0.75 0.86
6 B1 3035 2956 6.47 76.23 0.75 0.86
7 B1 886 863 0.24 6.76 0.75 0.86
8 B2 1217 1186 66.75 0.13 0.75 0.86
9 B2 660 643 70.69 48.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6131.1 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 5971.7 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 PM3
ABC
0.98121 0.11794 0.10745

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.807
H2 -0.894 0.000 1.452
H3 0.894 0.000 1.452
Cl4 0.000 1.421 -0.228
Cl5 0.000 -1.421 -0.228

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.10221.10221.75851.7585
H21.10221.78842.37512.3751
H31.10221.78842.37512.3751
Cl41.75852.37512.37512.8430
Cl51.75852.37512.37512.8430

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 108.448 H2 C1 Cl4 110.130
H2 C1 Cl5 110.130 H3 C1 Cl4 110.130
H3 C1 Cl5 110.130 Cl4 C1 Cl5 107.873
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability