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

using model chemistry: QCISD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-958.411587
Energy at 298.15K-958.414125
HF Energy-957.984800
Nuclear repulsion energy133.910011
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/6-31G*
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 3163 3012 10.59      
2 A1 1518 1446 0.06      
3 A1 742 706 13.40      
4 A1 297 282 0.70      
5 A2 1235 1176 0.00      
6 B1 3237 3083 1.01      
7 B1 942 897 1.59      
8 B2 1364 1299 50.70      
9 B2 806 768 115.75      

Unscaled Zero Point Vibrational Energy (zpe) 6651.7 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 6334.4 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/6-31G*
ABC
1.07828 0.10897 0.10089

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.897 0.000 1.382
H3 0.897 0.000 1.382
Cl4 0.000 1.479 -0.216
Cl5 0.000 -1.479 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08911.08911.77491.7749
H21.08911.79372.35552.3555
H31.08911.79372.35552.3555
Cl41.77492.35552.35552.9589
Cl51.77492.35552.35552.9589

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 110.865 H2 C1 Cl4 108.268
H2 C1 Cl5 108.268 H3 C1 Cl4 108.268
H3 C1 Cl5 108.268 Cl4 C1 Cl5 112.927
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability