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

using model chemistry: MP2/STO-3G

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/STO-3G
 hartrees
Energy at 0K-947.788900
Energy at 298.15K-947.791365
HF Energy-947.712120
Nuclear repulsion energy130.214594
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/STO-3G
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 3398 2963 0.27 34.01 0.16 0.27
2 A1 1621 1413 0.33 13.75 0.72 0.84
3 A1 798 696 16.20 12.74 0.12 0.22
4 A1 288 251 2.91 4.87 0.62 0.77
5 A2 1268 1105 0.00 12.78 0.75 0.86
6 B1 3528 3076 0.59 27.45 0.75 0.86
7 B1 944 823 0.96 2.62 0.75 0.86
8 B2 1399 1220 47.30 1.67 0.75 0.86
9 B2 939 819 59.50 9.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7091.6 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 6183.2 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/STO-3G
ABC
1.01948 0.10299 0.09532

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.788
H2 -0.914 0.000 1.420
H3 0.914 0.000 1.420
Cl4 0.000 1.522 -0.223
Cl5 0.000 -1.522 -0.223

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.11121.11121.82691.8269
H21.11121.82832.41852.4185
H31.11121.82832.41852.4185
Cl41.82692.41852.41853.0440
Cl51.82692.41852.41853.0440

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 110.700 H2 C1 Cl4 108.330
H2 C1 Cl5 108.330 H3 C1 Cl4 108.330
H3 C1 Cl5 108.330 Cl4 C1 Cl5 112.838
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability