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/daug-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/daug-cc-pVTZ
 hartrees
Energy at 0K-958.684590
Energy at 298.15K-958.687110
HF Energy-958.079456
Nuclear repulsion energy134.386060
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/daug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3151 3151 5.66      
2 A1 1500 1500 0.03      
3 A1 736 736 11.05      
4 A1 289 289 0.48      
5 A2 1203 1203 0.00      
6 B1 3225 3225 0.18      
7 B1 923 923 0.89      
8 B2 1317 1317 40.57      
9 B2 795 795 115.32      

Unscaled Zero Point Vibrational Energy (zpe) 6569.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6569.2 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/daug-cc-pVTZ
ABC
1.07190 0.11014 0.10183

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.770
H2 -0.896 0.000 1.377
H3 0.896 0.000 1.377
Cl4 0.000 1.472 -0.217
Cl5 0.000 -1.472 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08221.08221.77181.7718
H21.08221.79202.34702.3470
H31.08221.79202.34702.3470
Cl41.77182.34702.34702.9430
Cl51.77182.34702.34702.9430

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 111.770 H2 C1 Cl4 108.204
H2 C1 Cl5 108.204 H3 C1 Cl4 108.204
H3 C1 Cl5 108.204 Cl4 C1 Cl5 112.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability