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

using model chemistry: MP2/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/cc-pVDZ
 hartrees
Energy at 0K-958.446806
Energy at 298.15K-958.449335
HF Energy-958.031222
Nuclear repulsion energy133.697190
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/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 3158 3008 10.85 101.77 0.07 0.14
2 A1 1470 1400 0.11 9.78 0.74 0.85
3 A1 739 704 13.60 10.96 0.10 0.19
4 A1 292 278 0.54 6.68 0.57 0.72
5 A2 1190 1134 0.00 9.33 0.75 0.86
6 B1 3246 3092 0.42 59.30 0.75 0.86
7 B1 912 869 1.20 2.52 0.75 0.86
8 B2 1305 1243 44.59 1.98 0.75 0.86
9 B2 803 765 124.04 5.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6557.2 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 6245.7 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/cc-pVDZ
ABC
1.07121 0.10878 0.10070

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
H2 -0.905 0.000 1.386
H3 0.905 0.000 1.386
Cl4 0.000 1.481 -0.217
Cl5 0.000 -1.481 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09701.09701.77731.7773
H21.09701.81002.36252.3625
H31.09701.81002.36252.3625
Cl41.77732.36252.36252.9613
Cl51.77732.36252.36252.9613

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 111.168 H2 C1 Cl4 108.217
H2 C1 Cl5 108.217 H3 C1 Cl4 108.217
H3 C1 Cl5 108.217 Cl4 C1 Cl5 112.838
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability