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

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-958.461532
Energy at 298.15K-958.464062
HF Energy-958.031268
Nuclear repulsion energy133.805247
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/cc-pVDZ
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 3163 3006 10.77 101.39 0.07 0.14
2 A1 1471 1398 0.09 9.75 0.74 0.85
3 A1 740 703 13.46 10.89 0.10 0.19
4 A1 292 278 0.54 6.66 0.57 0.72
5 A2 1191 1132 0.00 9.31 0.75 0.86
6 B1 3251 3090 0.39 59.07 0.75 0.86
7 B1 912 867 1.23 2.51 0.75 0.86
8 B2 1305 1240 44.35 1.98 0.75 0.86
9 B2 804 764 123.58 5.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6565.2 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 6239.5 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/cc-pVDZ
ABC
1.07322 0.10894 0.10085

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.904 0.000 1.385
H3 0.904 0.000 1.385
Cl4 0.000 1.480 -0.217
Cl5 0.000 -1.480 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09611.09611.77581.7758
H21.09611.80812.36052.3605
H31.09611.80812.36052.3605
Cl41.77582.36052.36052.9590
Cl51.77582.36052.36052.9590

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 111.132 H2 C1 Cl4 108.223
H2 C1 Cl5 108.223 H3 C1 Cl4 108.223
H3 C1 Cl5 108.223 Cl4 C1 Cl5 112.850
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability