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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-958.748862
Energy at 298.15K-958.751400
HF Energy-958.077736
Nuclear repulsion energy134.694043
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 MP3=FULL/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 3205 2989 6.39      
2 A1 1507 1406 0.03      
3 A1 743 693 12.10      
4 A1 291 271 0.56      
5 A2 1210 1129 0.00      
6 B1 3258 3039 0.00      
7 B1 920 858 1.07      
8 B2 1322 1233 40.40      
9 B2 806 752 114.65      

Unscaled Zero Point Vibrational Energy (zpe) 6631.4 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 6184.4 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 MP3=FULL/cc-pVTZ
ABC
1.08759 0.11029 0.10206

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.889 0.000 1.369
H3 0.889 0.000 1.369
Cl4 0.000 1.471 -0.215
Cl5 0.000 -1.471 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07501.07501.76691.7669
H21.07501.77702.33722.3372
H31.07501.77702.33722.3372
Cl41.76692.33722.33722.9413
Cl51.76692.33722.33722.9413

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 111.488 H2 C1 Cl4 108.180
H2 C1 Cl5 108.180 H3 C1 Cl4 108.180
H3 C1 Cl5 108.180 Cl4 C1 Cl5 112.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability