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

using model chemistry: CCSD/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 CCSD/6-311G*
 hartrees
Energy at 0K-958.492477
Energy at 298.15K-958.495020
HF Energy-958.042813
Nuclear repulsion energy133.919435
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/6-311G*
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 3140 2994 13.28      
2 A1 1496 1426 0.06      
3 A1 738 703 12.10      
4 A1 299 285 0.36      
5 A2 1238 1180 0.00      
6 B1 3214 3064 1.29      
7 B1 933 890 3.76      
8 B2 1367 1304 51.50      
9 B2 801 764 126.91      

Unscaled Zero Point Vibrational Energy (zpe) 6612.2 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 6304.7 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/6-311G*
ABC
1.08174 0.10888 0.10084

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.763
H2 -0.897 0.000 1.378
H3 0.897 0.000 1.378
Cl4 0.000 1.480 -0.216
Cl5 0.000 -1.480 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08741.08741.77471.7747
H21.08741.79362.35302.3530
H31.08741.79362.35302.3530
Cl41.77472.35302.35302.9602
Cl51.77472.35302.35302.9602

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 111.124 H2 C1 Cl4 108.182
H2 C1 Cl5 108.182 H3 C1 Cl4 108.182
H3 C1 Cl5 108.182 Cl4 C1 Cl5 113.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability