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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-953.606612
Energy at 298.15K-953.608930
HF Energy-953.388910
Nuclear repulsion energy126.784395
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 MP4/3-21G
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 3162 3067        
2 A1 1489 1444        
3 A1 605 586        
4 A1 247 239        
5 A2 1144 1110        
6 B1 3264 3165        
7 B1 857 831        
8 B2 1272 1233        
9 B2 655 635        

Unscaled Zero Point Vibrational Energy (zpe) 6346.7 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 6155.0 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 MP4/3-21G
ABC
0.94080 0.09797 0.09034

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.841
H2 -0.916 0.000 1.425
H3 0.916 0.000 1.425
Cl4 0.000 1.561 -0.232
Cl5 0.000 -1.561 -0.232

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08631.08631.89431.8943
H21.08631.83252.45392.4539
H31.08631.83252.45392.4539
Cl41.89432.45392.45393.1216
Cl51.89432.45392.45393.1216

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 115.004 H2 C1 Cl4 107.725
H2 C1 Cl5 107.725 H3 C1 Cl4 107.725
H3 C1 Cl5 107.725 Cl4 C1 Cl5 110.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability