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

using model chemistry: B2PLYP=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 B2PLYP=FULL/cc-pVDZ
 hartrees
Energy at 0K-959.375715
Energy at 298.15K-959.378201
HF Energy-959.234113
Nuclear repulsion energy133.129606
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/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 3145 3014 9.27 104.62 0.07 0.13
2 A1 1454 1393 0.05 9.97 0.75 0.85
3 A1 715 686 14.37 12.46 0.10 0.19
4 A1 285 273 0.51 7.41 0.55 0.71
5 A2 1170 1121 0.00 9.18 0.75 0.86
6 B1 3232 3098 0.17 60.20 0.75 0.86
7 B1 899 861 1.38 2.68 0.75 0.86
8 B2 1285 1231 45.70 1.90 0.75 0.86
9 B2 757 725 145.32 5.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6469.7 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 6201.2 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/cc-pVDZ
ABC
1.06906 0.10759 0.09966

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.769
H2 -0.905 0.000 1.383
H3 0.905 0.000 1.383
Cl4 0.000 1.489 -0.217
Cl5 0.000 -1.489 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09371.09371.78551.7855
H21.09371.81002.36542.3654
H31.09371.81002.36542.3654
Cl41.78552.36542.36542.9777
Cl51.78552.36542.36542.9777

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 111.684 H2 C1 Cl4 108.056
H2 C1 Cl5 108.056 H3 C1 Cl4 108.056
H3 C1 Cl5 108.056 Cl4 C1 Cl5 112.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability