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

using model chemistry: CCSD=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-958.603844
Energy at 298.15K-958.606386
HF Energy-958.000658
Nuclear repulsion energy134.671134
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 CCSD=FULL/6-31G(2df,p)
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 3185 2999 5.21      
2 A1 1510 1422 0.00      
3 A1 745 702 12.18      
4 A1 293 276 0.54      
5 A2 1220 1149 0.00      
6 B1 3262 3072 0.05      
7 B1 929 874 1.21      
8 B2 1333 1255 44.57      
9 B2 816 768 113.95      

Unscaled Zero Point Vibrational Energy (zpe) 6646.6 cm-1
Scaled (by 0.9416) Zero Point Vibrational Energy (zpe) 6258.5 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 CCSD=FULL/6-31G(2df,p)
ABC
1.08099 0.11050 0.10220

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.893 0.000 1.378
H3 0.893 0.000 1.378
Cl4 0.000 1.469 -0.216
Cl5 0.000 -1.469 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08311.08311.76641.7664
H21.08311.78542.34442.3444
H31.08311.78542.34442.3444
Cl41.76642.34442.34442.9383
Cl51.76642.34442.34442.9383

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 111.014 H2 C1 Cl4 108.324
H2 C1 Cl5 108.324 H3 C1 Cl4 108.324
H3 C1 Cl5 108.324 Cl4 C1 Cl5 112.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability