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

using model chemistry: CISD/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 CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-958.460222
Energy at 298.15K-958.462772
HF Energy-958.040301
Nuclear repulsion energy133.818201
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 CISD/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 3210 3210 6.50      
2 A1 1498 1498 0.00      
3 A1 744 744 13.27      
4 A1 296 296 0.54      
5 A2 1217 1217 0.00      
6 B1 3295 3295 0.09      
7 B1 932 932 0.71      
8 B2 1328 1328 46.74      
9 B2 805 805 129.55      

Unscaled Zero Point Vibrational Energy (zpe) 6662.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6662.0 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 CISD/daug-cc-pVDZ
ABC
1.06396 0.10919 0.10097

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.773
H2 -0.902 0.000 1.382
H3 0.902 0.000 1.382
Cl4 0.000 1.478 -0.218
Cl5 0.000 -1.478 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08841.08841.77891.7789
H21.08841.80402.35702.3570
H31.08841.80402.35702.3570
Cl41.77892.35702.35702.9557
Cl51.77892.35702.35702.9557

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 111.935 H2 C1 Cl4 108.151
H2 C1 Cl5 108.151 H3 C1 Cl4 108.151
H3 C1 Cl5 108.151 Cl4 C1 Cl5 112.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability