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

using model chemistry: B2PLYP=FULL/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-959.395860
Energy at 298.15K-959.398338
HF Energy-959.243073
Nuclear repulsion energy133.094246
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/aug-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 3144 3024 5.72 101.44 0.05 0.09
2 A1 1440 1385 0.02 6.46 0.68 0.81
3 A1 711 684 11.71 18.10 0.07 0.13
4 A1 283 272 0.43 4.33 0.42 0.59
5 A2 1165 1120 0.00 1.81 0.75 0.86
6 B1 3234 3111 0.34 48.88 0.75 0.86
7 B1 898 864 1.22 0.47 0.75 0.86
8 B2 1272 1224 39.15 0.01 0.75 0.86
9 B2 744 715 145.11 4.62 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6445.0 cm-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 6198.8 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/aug-cc-pVDZ
ABC
1.05717 0.10784 0.09978

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
H2 -0.907 0.000 1.382
H3 0.907 0.000 1.382
Cl4 0.000 1.487 -0.218
Cl5 0.000 -1.487 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09081.09081.78891.7889
H21.09081.81462.36522.3652
H31.09081.81462.36522.3652
Cl41.78892.36522.36522.9742
Cl51.78892.36522.36522.9742

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 112.561 H2 C1 Cl4 107.973
H2 C1 Cl5 107.973 H3 C1 Cl4 107.973
H3 C1 Cl5 107.973 Cl4 C1 Cl5 112.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability