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

using model chemistry: CCD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-958.429946
Energy at 298.15K-958.432498
HF Energy-957.989761
Nuclear repulsion energy134.176107
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 CCD/6-31+G**
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 3202 3017 9.87      
2 A1 1518 1430 0.25      
3 A1 747 704 12.13      
4 A1 297 280 0.63      
5 A2 1226 1156 0.00      
6 B1 3280 3091 0.27      
7 B1 945 890 1.01      
8 B2 1373 1294 62.51      
9 B2 818 771 112.02      

Unscaled Zero Point Vibrational Energy (zpe) 6702.3 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 6315.6 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 CCD/6-31+G**
ABC
1.08574 0.10929 0.10120

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.762
H2 -0.892 0.000 1.377
H3 0.892 0.000 1.377
Cl4 0.000 1.477 -0.216
Cl5 0.000 -1.477 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08331.08331.77161.7716
H21.08331.78392.34832.3483
H31.08331.78392.34832.3483
Cl41.77162.34832.34832.9547
Cl51.77162.34832.34832.9547

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 110.842 H2 C1 Cl4 108.253
H2 C1 Cl5 108.253 H3 C1 Cl4 108.253
H3 C1 Cl5 108.253 Cl4 C1 Cl5 113.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability