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

using model chemistry: MP3=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-958.620825
Energy at 298.15K-958.623388
HF Energy-958.046277
Nuclear repulsion energy134.271325
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/6-311G**
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 3192 3192 12.26      
2 A1 1488 1488 0.42      
3 A1 750 750 11.76      
4 A1 302 302 0.34      
5 A2 1239 1239 0.00      
6 B1 3263 3263 1.23      
7 B1 927 927 2.96      
8 B2 1370 1370 57.34      
9 B2 820 820 120.29      

Unscaled Zero Point Vibrational Energy (zpe) 6674.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6674.9 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/6-311G**
ABC
1.09018 0.10937 0.10132

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.760
H2 -0.894 0.000 1.374
H3 0.894 0.000 1.374
Cl4 0.000 1.477 -0.215
Cl5 0.000 -1.477 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08431.08431.76961.7696
H21.08431.78752.34622.3462
H31.08431.78752.34622.3462
Cl41.76962.34622.34622.9535
Cl51.76962.34622.34622.9535

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 111.026 H2 C1 Cl4 108.179
H2 C1 Cl5 108.179 H3 C1 Cl4 108.179
H3 C1 Cl5 108.179 Cl4 C1 Cl5 113.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability