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

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-958.800965
Energy at 298.15K-958.803477
HF Energy-958.079287
Nuclear repulsion energy134.466269
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=FULL/aug-cc-pVTZ
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 3153 3056        
2 A1 1492 1446        
3 A1 727 705        
4 A1 285 277        
5 A2 1192 1155        
6 B1 3199 3101        
7 B1 911 883        
8 B2 1301 1261        
9 B2 783 759        

Unscaled Zero Point Vibrational Energy (zpe) 6520.9 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 6320.7 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=FULL/aug-cc-pVTZ
ABC
1.07820 0.11010 0.10184

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.894 0.000 1.374
H3 0.894 0.000 1.374
Cl4 0.000 1.472 -0.216
Cl5 0.000 -1.472 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08051.08051.77021.7702
H21.08051.78882.34402.3440
H31.08051.78882.34402.3440
Cl41.77022.34402.34402.9436
Cl51.77022.34402.34402.9436

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 111.730 H2 C1 Cl4 108.167
H2 C1 Cl5 108.167 H3 C1 Cl4 108.167
H3 C1 Cl5 108.167 Cl4 C1 Cl5 112.490
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability