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

using model chemistry: CID/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 CID/daug-cc-pVDZ
 hartrees
Energy at 0K-958.458772
Energy at 298.15K-958.461327
HF Energy-958.040309
Nuclear repulsion energy133.883717
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 CID/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 3213 3213 6.36      
2 A1 1499 1499 0.00      
3 A1 747 747 13.22      
4 A1 296 296 0.55      
5 A2 1219 1219 0.00      
6 B1 3298 3298 0.11      
7 B1 934 934 0.71      
8 B2 1331 1331 46.38      
9 B2 810 810 127.32      

Unscaled Zero Point Vibrational Energy (zpe) 6673.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6673.0 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 CID/daug-cc-pVDZ
ABC
1.06523 0.10929 0.10107

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.772
H2 -0.902 0.000 1.381
H3 0.902 0.000 1.381
Cl4 0.000 1.477 -0.217
Cl5 0.000 -1.477 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08831.08831.77791.7779
H21.08831.80322.35622.3562
H31.08831.80322.35622.3562
Cl41.77792.35622.35622.9543
Cl51.77792.35622.35622.9543

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 111.879 H2 C1 Cl4 108.161
H2 C1 Cl5 108.161 H3 C1 Cl4 108.161
H3 C1 Cl5 108.161 Cl4 C1 Cl5 112.369
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability