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

using model chemistry: CCSD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/6-311+G(3df,2p)
 hartrees
Energy at 0K-958.651996
Energy at 298.15K-958.654537
HF Energy-958.064012
Nuclear repulsion energy134.686450
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 CCSD/6-311+G(3df,2p)
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 3146 2967 5.82      
2 A1 1503 1418 0.05      
3 A1 742 700 10.59      
4 A1 294 278 0.43      
5 A2 1210 1142 0.00      
6 B1 3220 3037 0.16      
7 B1 924 872 0.99      
8 B2 1325 1250 41.00      
9 B2 806 760 114.16      

Unscaled Zero Point Vibrational Energy (zpe) 6585.4 cm-1
Scaled (by 0.9431) Zero Point Vibrational Energy (zpe) 6210.7 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 CCSD/6-311+G(3df,2p)
ABC
1.08193 0.11050 0.10222

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.894 0.000 1.375
H3 0.894 0.000 1.375
Cl4 0.000 1.469 -0.216
Cl5 0.000 -1.469 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08291.08291.76621.7662
H21.08291.78852.34312.3431
H31.08291.78852.34312.3431
Cl41.76622.34312.34312.9382
Cl51.76622.34312.34312.9382

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 111.334 H2 C1 Cl4 108.245
H2 C1 Cl5 108.245 H3 C1 Cl4 108.245
H3 C1 Cl5 108.245 Cl4 C1 Cl5 112.562
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability