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

using model chemistry: B2PLYP=FULLultrafine/daug-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=FULLultrafine/daug-cc-pVDZ
 hartrees
Energy at 0K-959.397317
Energy at 298.15K 
HF Energy-959.243703
Nuclear repulsion energy133.085241
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=FULLultrafine/daug-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 3142 3142 5.74 102.52 0.05 0.09
2 A1 1443 1443 0.02 6.64 0.66 0.79
3 A1 711 711 11.97 19.23 0.07 0.12
4 A1 282 282 0.45 4.29 0.38 0.56
5 A2 1168 1168 0.00 1.88 0.75 0.86
6 B1 3232 3232 0.27 48.54 0.75 0.86
7 B1 901 901 1.01 0.49 0.75 0.86
8 B2 1272 1272 39.93 0.03 0.75 0.86
9 B2 744 744 145.57 4.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6447.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6447.0 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 B2PLYP=FULLultrafine/daug-cc-pVDZ
ABC
1.05720 0.10782 0.09976

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
H2 -0.906 0.000 1.382
H3 0.906 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
C11.09051.09051.78901.7890
H21.09051.81272.36542.3654
H31.09051.81272.36542.3654
Cl41.78902.36542.36542.9745
Cl51.78902.36542.36542.9745

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 112.436 H2 C1 Cl4 108.001
H2 C1 Cl5 108.001 H3 C1 Cl4 108.001
H3 C1 Cl5 108.001 Cl4 C1 Cl5 112.473
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability