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

using model chemistry: CISD/daug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-958.602273
Energy at 298.15K-958.604834
HF Energy-958.079563
Nuclear repulsion energy135.030681
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-pVTZ
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 3232 3232 5.37      
2 A1 1542 1542 0.05      
3 A1 757 757 12.69      
4 A1 297 297 0.53      
5 A2 1239 1239 0.00      
6 B1 3308 3308 0.36      
7 B1 948 948 0.86      
8 B2 1357 1357 44.66      
9 B2 822 822 123.45      

Unscaled Zero Point Vibrational Energy (zpe) 6751.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6751.2 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 CISD/daug-cc-pVTZ
ABC
1.08519 0.11110 0.10274

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.890 0.000 1.369
H3 0.890 0.000 1.369
Cl4 0.000 1.465 -0.216
Cl5 0.000 -1.465 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07561.07561.76311.7631
H21.07561.77942.33472.3347
H31.07561.77942.33472.3347
Cl41.76312.33472.33472.9304
Cl51.76312.33472.33472.9304

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 111.627 H2 C1 Cl4 108.213
H2 C1 Cl5 108.213 H3 C1 Cl4 108.213
H3 C1 Cl5 108.213 Cl4 C1 Cl5 112.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability