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

using model chemistry: MP2=FULL/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-958.565999
Energy at 298.15K-958.568545
HF Energy-958.000615
Nuclear repulsion energy135.050255
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(2df,p)
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 3188 2997 3.98 77.00 0.08 0.15
2 A1 1502 1411 0.00 9.68 0.75 0.86
3 A1 753 707 12.06 11.60 0.08 0.14
4 A1 294 277 0.50 4.17 0.51 0.67
5 A2 1216 1143 0.00 6.62 0.75 0.86
6 B1 3273 3076 0.47 48.67 0.75 0.86
7 B1 929 873 1.51 1.81 0.75 0.86
8 B2 1323 1244 42.58 1.78 0.75 0.86
9 B2 818 769 121.86 3.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6647.5 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 6248.0 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(2df,p)
ABC
1.08496 0.11121 0.10285

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.763
H2 -0.894 0.000 1.376
H3 0.894 0.000 1.376
Cl4 0.000 1.464 -0.216
Cl5 0.000 -1.464 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08361.08361.76111.7611
H21.08361.78722.33992.3399
H31.08361.78722.33992.3399
Cl41.76112.33992.33992.9287
Cl51.76112.33992.33992.9287

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 111.103 H2 C1 Cl4 108.315
H2 C1 Cl5 108.315 H3 C1 Cl4 108.315
H3 C1 Cl5 108.315 Cl4 C1 Cl5 112.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability