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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-958.446560
Energy at 298.15K-958.449119
HF Energy-957.988163
Nuclear repulsion energy134.350984
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/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 3234 3234 10.14      
2 A1 1537 1537 0.22      
3 A1 752 752 13.17      
4 A1 300 300 0.72      
5 A2 1247 1247 0.00      
6 B1 3313 3313 0.99      
7 B1 945 945 1.26      
8 B2 1377 1377 54.97      
9 B2 821 821 110.71      

Unscaled Zero Point Vibrational Energy (zpe) 6762.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6762.5 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/6-31G**
ABC
1.09095 0.10949 0.10141

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.760
H2 -0.889 0.000 1.374
H3 0.889 0.000 1.374
Cl4 0.000 1.476 -0.215
Cl5 0.000 -1.476 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08031.08031.76921.7692
H21.08031.77862.34392.3439
H31.08031.77862.34392.3439
Cl41.76922.34392.34392.9520
Cl51.76922.34392.34392.9520

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 110.807 H2 C1 Cl4 108.243
H2 C1 Cl5 108.243 H3 C1 Cl4 108.243
H3 C1 Cl5 108.243 Cl4 C1 Cl5 113.083
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability