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

using model chemistry: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-958.416707
Energy at 298.15K-958.419267
HF Energy-957.988124
Nuclear repulsion energy134.550300
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 MP2=FULL/6-31G**
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 3212 3001 9.97 87.03 0.10 0.18
2 A1 1528 1428 0.24 13.01 0.74 0.85
3 A1 754 705 13.32 11.46 0.11 0.20
4 A1 301 281 0.66 6.11 0.56 0.72
5 A2 1244 1162 0.00 12.98 0.75 0.86
6 B1 3297 3081 0.61 56.54 0.75 0.86
7 B1 945 883 1.50 3.39 0.75 0.86
8 B2 1371 1282 54.65 5.06 0.75 0.86
9 B2 819 765 120.05 5.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6735.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6293.9 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 MP2=FULL/6-31G**
ABC
1.09514 0.10982 0.10174

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.758
H2 -0.891 0.000 1.373
H3 0.891 0.000 1.373
Cl4 0.000 1.474 -0.215
Cl5 0.000 -1.474 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08251.08251.76571.7657
H21.08251.78152.34212.3421
H31.08251.78152.34212.3421
Cl41.76572.34212.34212.9476
Cl51.76572.34212.34212.9476

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 110.754 H2 C1 Cl4 108.235
H2 C1 Cl5 108.235 H3 C1 Cl4 108.235
H3 C1 Cl5 108.235 Cl4 C1 Cl5 113.164
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability