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

using model chemistry: QCISD/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/aug-cc-pVDZ
 hartrees
Energy at 0K-958.519325
Energy at 298.15K-958.521828
HF Energy-958.039129
Nuclear repulsion energy133.015503
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 QCISD/aug-cc-pVDZ
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 3136 3038 7.07      
2 A1 1454 1409 0.02      
3 A1 718 696 11.45      
4 A1 287 278 0.47      
5 A2 1179 1142 0.00      
6 B1 3219 3118 0.02      
7 B1 906 878 0.89      
8 B2 1289 1249 42.41      
9 B2 772 747 123.58      

Unscaled Zero Point Vibrational Energy (zpe) 6480.2 cm-1
Scaled (by 0.9687) Zero Point Vibrational Energy (zpe) 6277.4 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 QCISD/aug-cc-pVDZ
ABC
1.05020 0.10791 0.09979

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.778
H2 -0.910 0.000 1.388
H3 0.910 0.000 1.388
Cl4 0.000 1.487 -0.219
Cl5 0.000 -1.487 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09541.09541.79001.7900
H21.09541.81952.37072.3707
H31.09541.81952.37072.3707
Cl41.79002.37072.37072.9730
Cl51.79002.37072.37072.9730

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 112.310 H2 C1 Cl4 108.075
H2 C1 Cl5 108.075 H3 C1 Cl4 108.075
H3 C1 Cl5 108.075 Cl4 C1 Cl5 112.295
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability