return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-958.410928
Energy at 298.15K-958.413469
HF Energy-957.984825
Nuclear repulsion energy133.975485
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/6-31G*
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 3167 2990 10.14      
2 A1 1520 1435 0.04      
3 A1 744 703 13.30      
4 A1 297 281 0.71      
5 A2 1237 1168 0.00      
6 B1 3241 3061 0.86      
7 B1 943 890 1.61      
8 B2 1367 1290 50.24      
9 B2 810 765 113.51      

Unscaled Zero Point Vibrational Energy (zpe) 6662.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 6291.3 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/6-31G*
ABC
1.07915 0.10909 0.10099

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.896 0.000 1.382
H3 0.896 0.000 1.382
Cl4 0.000 1.479 -0.216
Cl5 0.000 -1.479 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08881.08881.77401.7740
H21.08881.79292.35452.3545
H31.08881.79292.35452.3545
Cl41.77402.35452.35452.9573
Cl51.77402.35452.35452.9573

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 110.841 H2 C1 Cl4 108.274
H2 C1 Cl5 108.274 H3 C1 Cl4 108.274
H3 C1 Cl5 108.274 Cl4 C1 Cl5 112.924
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability