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

using model chemistry: MP2=FULL/Sadlej_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 MP2=FULL/Sadlej_pVTZ
 hartrees
Energy at 0K-958.592946
Energy at 298.15K 
HF Energy-958.049569
Nuclear repulsion energy133.315724
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 MP2=FULL/Sadlej_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 3131 3131 4.87 104.93 0.05 0.09
2 A1 1449 1449 0.00 6.77 0.66 0.80
3 A1 732 732 11.20 17.82 0.05 0.10
4 A1 287 287 0.47 3.78 0.39 0.56
5 A2 1179 1179 0.00 2.04 0.75 0.86
6 B1 3229 3229 0.74 46.92 0.75 0.86
7 B1 899 899 0.95 0.44 0.75 0.86
8 B2 1278 1278 42.10 0.02 0.75 0.86
9 B2 791 791 128.52 3.93 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6487.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6487.0 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 MP2=FULL/Sadlej_pVTZ
ABC
1.05189 0.10852 0.10033

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/Sadlej_pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.777
H2 -0.910 0.000 1.388
H3 0.910 0.000 1.388
Cl4 0.000 1.482 -0.219
Cl5 0.000 -1.482 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09681.09681.78561.7856
H21.09681.82092.36842.3684
H31.09681.82092.36842.3684
Cl41.78562.36842.36842.9646
Cl51.78562.36842.36842.9646

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 112.218 H2 C1 Cl4 108.115
H2 C1 Cl5 108.115 H3 C1 Cl4 108.115
H3 C1 Cl5 108.115 Cl4 C1 Cl5 112.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability