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

using model chemistry: MP3=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 MP3=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-958.772090
Energy at 298.15K-958.774634
HF Energy-958.079349
Nuclear repulsion energy134.887795
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 MP3=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 3208 3208 4.44      
2 A1 1515 1515 0.14      
3 A1 744 744 10.58      
4 A1 292 292 0.49      
5 A2 1217 1217 0.00      
6 B1 3252 3252 0.48      
7 B1 927 927 1.07      
8 B2 1328 1328 39.77      
9 B2 808 808 113.31      

Unscaled Zero Point Vibrational Energy (zpe) 6645.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6645.5 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 MP3=FULL/aug-cc-pVTZ
ABC
1.08727 0.11073 0.10245

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.890 0.000 1.369
H3 0.890 0.000 1.369
Cl4 0.000 1.468 -0.215
Cl5 0.000 -1.468 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07621.07621.76441.7644
H21.07621.78032.33592.3359
H31.07621.78032.33592.3359
Cl41.76442.33592.33592.9353
Cl51.76442.33592.33592.9353

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 111.600 H2 C1 Cl4 108.179
H2 C1 Cl5 108.179 H3 C1 Cl4 108.179
H3 C1 Cl5 108.179 Cl4 C1 Cl5 112.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability