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-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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-958.481467
Energy at 298.15K-958.483984
HF Energy-958.031112
Nuclear repulsion energy133.310149
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-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 3146 2980 11.73      
2 A1 1472 1394 0.22      
3 A1 729 691 13.52      
4 A1 290 274 0.57      
5 A2 1187 1125 0.00      
6 B1 3226 3056 0.95      
7 B1 909 861 0.94      
8 B2 1306 1237 47.05      
9 B2 794 752 117.88      

Unscaled Zero Point Vibrational Energy (zpe) 6528.9 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 6184.8 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-pVDZ
ABC
1.06409 0.10816 0.10011

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.769
H2 -0.906 0.000 1.390
H3 0.906 0.000 1.390
Cl4 0.000 1.485 -0.218
Cl5 0.000 -1.485 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09781.09781.78301.7830
H21.09781.81122.36842.3684
H31.09781.81122.36842.3684
Cl41.78302.36842.36842.9698
Cl51.78302.36842.36842.9698

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 111.159 H2 C1 Cl4 108.235
H2 C1 Cl5 108.235 H3 C1 Cl4 108.235
H3 C1 Cl5 108.235 Cl4 C1 Cl5 112.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability