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

using model chemistry: B2PLYP=FULLultrafine/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-959.674696
Energy at 298.15K 
HF Energy-959.285451
Nuclear repulsion energy134.130197
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/cc-pCVTZ
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 284 284 0.47 5.55 0.50 0.67
2 A1 718 718 12.45 12.61 0.08 0.16
3 A1 1480 1480 0.02 7.87 0.74 0.85
4 A1 3139 3139 7.35 99.12 0.06 0.11
5 A2 1186 1186 0.00 4.43 0.75 0.86
6 B1 911 911 1.32 1.32 0.75 0.86
7 B1 3218 3218 0.00 50.32 0.75 0.86
8 B2 753 753 137.46 4.82 0.75 0.86
9 B2 1300 1300 40.38 0.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6494.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6494.0 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/cc-pCVTZ
ABC
1.08151 0.10929 0.10118

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
H2 -0.894 0.000 1.373
H3 0.894 0.000 1.373
Cl4 0.000 1.477 -0.216
Cl5 0.000 -1.477 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08081.08081.77371.7737
H21.08081.78862.34642.3464
H31.08081.78862.34642.3464
Cl41.77372.34642.34642.9546
Cl51.77372.34642.34642.9546

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 111.677 H2 C1 Cl4 108.105
H2 C1 Cl5 108.105 H3 C1 Cl4 108.105
H3 C1 Cl5 108.105 Cl4 C1 Cl5 112.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability