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

using model chemistry: CCSD=FULL/aug-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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-958.770622
Energy at 298.15K-958.773163
HF Energy-958.079331
Nuclear repulsion energy134.859365
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/aug-cc-pVTZ
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 3184 3028 5.60      
2 A1 1512 1438 0.08      
3 A1 742 706 10.49      
4 A1 291 277 0.47      
5 A2 1213 1154 0.00      
6 B1 3227 3069 0.21      
7 B1 926 880 0.99      
8 B2 1325 1260 40.96      
9 B2 806 767 112.68      

Unscaled Zero Point Vibrational Energy (zpe) 6613.0 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 6289.0 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/aug-cc-pVTZ
ABC
1.08421 0.11077 0.10246

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.891 0.000 1.371
H3 0.891 0.000 1.371
Cl4 0.000 1.467 -0.216
Cl5 0.000 -1.467 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07791.07791.76491.7649
H21.07791.78232.33792.3379
H31.07791.78232.33792.3379
Cl41.76492.33792.33792.9347
Cl51.76492.33792.33792.9347

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 111.537 H2 C1 Cl4 108.214
H2 C1 Cl5 108.214 H3 C1 Cl4 108.214
H3 C1 Cl5 108.214 Cl4 C1 Cl5 112.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability