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

using model chemistry: CCSD=FULL/cc-pVQZ

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/cc-pVQZ
 hartrees
Energy at 0K-958.875684
Energy at 298.15K-958.878221
HF Energy-958.088559
Nuclear repulsion energy135.019370
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/cc-pVQZ
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 3167 3167 5.89      
2 A1 1499 1499 0.09      
3 A1 744 744 11.61      
4 A1 291 291 0.52      
5 A2 1206 1206 0.00      
6 B1 3243 3243 0.11      
7 B1 922 922 0.99      
8 B2 1316 1316 39.59      
9 B2 808 808 114.28      

Unscaled Zero Point Vibrational Energy (zpe) 6597.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6597.7 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 CCSD=FULL/cc-pVQZ
ABC
1.08655 0.11105 0.10272

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.891 0.000 1.371
H3 0.891 0.000 1.371
Cl4 0.000 1.465 -0.215
Cl5 0.000 -1.465 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07831.07831.76241.7624
H21.07831.78212.33622.3362
H31.07831.78212.33622.3362
Cl41.76242.33622.33622.9309
Cl51.76242.33622.33622.9309

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 111.452 H2 C1 Cl4 108.231
H2 C1 Cl5 108.231 H3 C1 Cl4 108.231
H3 C1 Cl5 108.231 Cl4 C1 Cl5 112.506
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability