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: QCISD(T)=FULL/aug-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 QCISD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-958.550361
Energy at 298.15K-958.552841
HF Energy-958.039003
Nuclear repulsion energy132.829789
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 QCISD(T)=FULL/aug-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 3119 3026        
2 A1 1442 1399        
3 A1 707 686        
4 A1 283 275        
5 A2 1166 1131        
6 B1 3204 3108        
7 B1 894 867        
8 B2 1272 1234        
9 B2 752 730        

Unscaled Zero Point Vibrational Energy (zpe) 6419.7 cm-1
Scaled (by 0.9701) Zero Point Vibrational Energy (zpe) 6227.8 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 QCISD(T)=FULL/aug-cc-pVDZ
ABC
1.04571 0.10764 0.09952

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
H2 -0.911 0.000 1.389
H3 0.911 0.000 1.389
Cl4 0.000 1.488 -0.219
Cl5 0.000 -1.488 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09621.09621.79301.7930
H21.09621.82292.37372.3737
H31.09621.82292.37372.3737
Cl41.79302.37372.37372.9768
Cl51.79302.37372.37372.9768

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 112.501 H2 C1 Cl4 108.047
H2 C1 Cl5 108.047 H3 C1 Cl4 108.047
H3 C1 Cl5 108.047 Cl4 C1 Cl5 112.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability