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

using model chemistry: MP2=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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-958.575119
Energy at 298.15K-958.577675
HF Energy-958.042912
Nuclear repulsion energy134.364903
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/6-311G*
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 3168 3000 11.47 87.38 0.09 0.16
2 A1 1501 1422 0.01 11.84 0.74 0.85
3 A1 748 708 11.75 11.13 0.11 0.20
4 A1 302 286 0.32 7.09 0.58 0.74
5 A2 1246 1180 0.00 9.79 0.75 0.86
6 B1 3250 3078 0.43 54.40 0.75 0.86
7 B1 939 889 4.55 2.70 0.75 0.86
8 B2 1375 1302 50.26 4.04 0.75 0.86
9 B2 810 767 132.85 6.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6668.7 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6315.9 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/6-311G*
ABC
1.09086 0.10956 0.10150

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.760
H2 -0.895 0.000 1.373
H3 0.895 0.000 1.373
Cl4 0.000 1.475 -0.215
Cl5 0.000 -1.475 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08531.08531.76831.7683
H21.08531.79052.34532.3453
H31.08531.79052.34532.3453
Cl41.76832.34532.34532.9509
Cl51.76832.34532.34532.9509

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 111.149 H2 C1 Cl4 108.154
H2 C1 Cl5 108.154 H3 C1 Cl4 108.154
H3 C1 Cl5 108.154 Cl4 C1 Cl5 113.109
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability