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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-958.712932
Energy at 298.15K-958.715468
HF Energy-958.077677
Nuclear repulsion energy134.998756
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3178 3017 6.76 94.54 0.06 0.11
2 A1 1495 1419 0.02 7.59 0.74 0.85
3 A1 746 708 11.64 11.24 0.08 0.15
4 A1 291 276 0.50 4.96 0.52 0.69
5 A2 1203 1142 0.00 4.41 0.75 0.86
6 B1 3239 3075 0.05 47.07 0.75 0.86
7 B1 919 872 1.24 1.20 0.75 0.86
8 B2 1308 1242 38.90 0.75 0.75 0.86
9 B2 804 763 120.78 4.90 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6590.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 6256.8 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/cc-pVTZ
ABC
1.08801 0.11096 0.10265

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.763
H2 -0.891 0.000 1.370
H3 0.891 0.000 1.370
Cl4 0.000 1.466 -0.215
Cl5 0.000 -1.466 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07771.07771.76261.7626
H21.07771.78202.33552.3355
H31.07771.78202.33552.3355
Cl41.76262.33552.33552.9322
Cl51.76262.33552.33552.9322

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 111.532 H2 C1 Cl4 108.198
H2 C1 Cl5 108.198 H3 C1 Cl4 108.198
H3 C1 Cl5 108.198 Cl4 C1 Cl5 112.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability