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/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-958.668892
Energy at 298.15K-958.671418
HF Energy-958.077605
Nuclear repulsion energy134.266353
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/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 3153 2968 8.00      
2 A1 1492 1404 0.00      
3 A1 735 691 12.42      
4 A1 288 272 0.54      
5 A2 1198 1127 0.00      
6 B1 3228 3038 0.05      
7 B1 918 864 0.92      
8 B2 1313 1236 42.39      
9 B2 796 749 115.97      

Unscaled Zero Point Vibrational Energy (zpe) 6560.1 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 6174.3 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/cc-pVTZ
ABC
1.07716 0.10972 0.10151

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.894 0.000 1.376
H3 0.894 0.000 1.376
Cl4 0.000 1.474 -0.216
Cl5 0.000 -1.474 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08161.08161.77241.7724
H21.08161.78782.34722.3472
H31.08161.78782.34722.3472
Cl41.77242.34722.34722.9488
Cl51.77242.34722.34722.9488

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 111.473 H2 C1 Cl4 108.208
H2 C1 Cl5 108.208 H3 C1 Cl4 108.208
H3 C1 Cl5 108.208 Cl4 C1 Cl5 112.579
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability