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

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-959.385560
Energy at 298.15K-959.388057
HF Energy-959.201296
Nuclear repulsion energy133.983726
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 B2PLYP=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 3155 3155 5.55 81.89 0.08 0.15
2 A1 1481 1481 0.02 10.16 0.75 0.86
3 A1 724 724 12.97 13.36 0.08 0.16
4 A1 285 285 0.50 4.93 0.49 0.66
5 A2 1187 1187 0.00 6.81 0.75 0.86
6 B1 3238 3238 0.04 51.76 0.75 0.86
7 B1 913 913 1.27 1.99 0.75 0.86
8 B2 1303 1303 46.73 1.79 0.75 0.86
9 B2 767 767 139.72 4.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6526.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6526.2 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 B2PLYP=FULL/6-31G(2df,p)
ABC
1.07690 0.10913 0.10102

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.897 0.000 1.376
H3 0.897 0.000 1.376
Cl4 0.000 1.478 -0.216
Cl5 0.000 -1.478 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08431.08431.77551.7755
H21.08431.79382.35092.3509
H31.08431.79382.35092.3509
Cl41.77552.35092.35092.9567
Cl51.77552.35092.35092.9567

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 111.617 H2 C1 Cl4 108.133
H2 C1 Cl5 108.133 H3 C1 Cl4 108.133
H3 C1 Cl5 108.133 Cl4 C1 Cl5 112.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability