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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-953.603806
Energy at 298.15K-953.606135
HF Energy-953.389164
Nuclear repulsion energy127.043695
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/3-21G
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 3070 1.93      
2 A1 1490 1444 0.11      
3 A1 610 592 13.93      
4 A1 249 242 0.85      
5 A2 1149 1114 0.00      
6 B1 3265 3164 0.09      
7 B1 860 834 2.10      
8 B2 1275 1235 43.57      
9 B2 661 640 101.41      

Unscaled Zero Point Vibrational Energy (zpe) 6363.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6167.4 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/3-21G
ABC
0.94285 0.09845 0.09076

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.840
H2 -0.915 0.000 1.425
H3 0.915 0.000 1.425
Cl4 0.000 1.557 -0.232
Cl5 0.000 -1.557 -0.232

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08571.08571.89031.8903
H21.08571.82952.45062.4506
H31.08571.82952.45062.4506
Cl41.89032.45062.45063.1139
Cl51.89032.45062.45063.1139

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 114.828 H2 C1 Cl4 107.783
H2 C1 Cl5 107.783 H3 C1 Cl4 107.783
H3 C1 Cl5 107.783 Cl4 C1 Cl5 110.908
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability