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

using model chemistry: MP3=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-958.580143
Energy at 298.15K-958.582684
HF Energy-958.049039
Nuclear repulsion energy133.718003
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/TZVP
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 3204 2991 9.98      
2 A1 1499 1400 0.49      
3 A1 738 690 13.98      
4 A1 293 273 0.66      
5 A2 1215 1134 0.00      
6 B1 3286 3068 0.53      
7 B1 928 867 0.89      
8 B2 1362 1271 65.05      
9 B2 804 750 115.26      

Unscaled Zero Point Vibrational Energy (zpe) 6663.8 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 6222.0 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 MP3=FULL/TZVP
ABC
1.08201 0.10838 0.10040

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
H2 -0.893 0.000 1.373
H3 0.893 0.000 1.373
Cl4 0.000 1.484 -0.216
Cl5 0.000 -1.484 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07971.07971.77891.7789
H21.07971.78542.34992.3499
H31.07971.78542.34992.3499
Cl41.77892.34992.34992.9672
Cl51.77892.34992.34992.9672

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 111.551 H2 C1 Cl4 108.078
H2 C1 Cl5 108.078 H3 C1 Cl4 108.078
H3 C1 Cl5 108.078 Cl4 C1 Cl5 113.028
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability