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

using model chemistry: MP3/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 MP3/cc-pVDZ
 hartrees
Energy at 0K-958.478333
Energy at 298.15K-958.480859
HF Energy-958.031226
Nuclear repulsion energy133.442677
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/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 3175 3010 10.25      
2 A1 1478 1401 0.13      
3 A1 735 697 13.61      
4 A1 291 276 0.60      
5 A2 1194 1131 0.00      
6 B1 3256 3086 0.68      
7 B1 912 865 1.00      
8 B2 1312 1244 45.87      
9 B2 802 761 115.75      

Unscaled Zero Point Vibrational Energy (zpe) 6577.8 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 6235.1 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/cc-pVDZ
ABC
1.06714 0.10834 0.10028

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.769
H2 -0.904 0.000 1.388
H3 0.904 0.000 1.388
Cl4 0.000 1.484 -0.217
Cl5 0.000 -1.484 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09581.09581.78131.7813
H21.09581.80832.36522.3652
H31.09581.80832.36522.3652
Cl41.78132.36522.36522.9674
Cl51.78132.36522.36522.9674

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 111.203 H2 C1 Cl4 108.218
H2 C1 Cl5 108.218 H3 C1 Cl4 108.218
H3 C1 Cl5 108.218 Cl4 C1 Cl5 112.799
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability