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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

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/6-311G**
 hartrees
Energy at 0K-959.428136
Energy at 298.15K 
HF Energy-959.253162
Nuclear repulsion energy133.509670
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/6-311G**
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 3153 3153 10.97 94.65 0.08 0.15
2 A1 1473 1473 0.16 11.75 0.73 0.84
3 A1 718 718 13.04 12.58 0.12 0.21
4 A1 291 291 0.29 7.95 0.57 0.72
5 A2 1207 1207 0.00 8.83 0.75 0.86
6 B1 3231 3231 0.42 54.88 0.75 0.86
7 B1 914 914 3.89 2.66 0.75 0.86
8 B2 1331 1331 54.35 3.21 0.75 0.86
9 B2 756 756 158.88 6.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6536.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6536.2 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=FULLultrafine/6-311G**
ABC
1.08219 0.10795 0.10005

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.897 0.000 1.373
H3 0.897 0.000 1.373
Cl4 0.000 1.486 -0.216
Cl5 0.000 -1.486 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08341.08341.78081.7808
H21.08341.79342.35322.3532
H31.08341.79342.35322.3532
Cl41.78082.35322.35322.9730
Cl51.78082.35322.35322.9730

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 111.719 H2 C1 Cl4 108.001
H2 C1 Cl5 108.001 H3 C1 Cl4 108.001
H3 C1 Cl5 108.001 Cl4 C1 Cl5 113.176
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability