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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-953.584522
Energy at 298.15K-953.586910
HF Energy-953.390008
Nuclear repulsion energy128.032692
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 CID/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 3228 3007 1.69      
2 A1 1522 1418 0.01      
3 A1 638 595 15.10      
4 A1 260 242 0.93      
5 A2 1184 1103 0.00      
6 B1 3324 3097 0.20      
7 B1 882 822 2.12      
8 B2 1312 1222 43.69      
9 B2 697 649 100.57      

Unscaled Zero Point Vibrational Energy (zpe) 6522.8 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 6076.6 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 CID/3-21G
ABC
0.95926 0.09998 0.09219

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.831
H2 -0.909 0.000 1.417
H3 0.909 0.000 1.417
Cl4 0.000 1.545 -0.230
Cl5 0.000 -1.545 -0.230

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08141.08141.87431.8743
H21.08141.81742.43442.4344
H31.08141.81742.43442.4344
Cl41.87432.43442.43443.0901
Cl51.87432.43442.43443.0901

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 114.353 H2 C1 Cl4 107.870
H2 C1 Cl5 107.870 H3 C1 Cl4 107.870
H3 C1 Cl5 107.870 Cl4 C1 Cl5 111.043
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability