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

using model chemistry: MP2/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/Sadlej_pVTZ
 hartrees
Energy at 0K-958.494490
Energy at 298.15K 
HF Energy-958.049496
Nuclear repulsion energy133.201241
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/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 3125 3007 4.93 105.36 0.05 0.09
2 A1 1449 1394 0.01 6.76 0.66 0.80
3 A1 730 703 11.46 17.88 0.05 0.10
4 A1 286 276 0.48 3.81 0.39 0.56
5 A2 1176 1132 0.00 2.06 0.75 0.86
6 B1 3223 3101 0.68 47.10 0.75 0.86
7 B1 899 865 0.90 0.45 0.75 0.86
8 B2 1278 1229 42.38 0.02 0.75 0.86
9 B2 788 758 129.73 3.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6477.4 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 6231.9 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/Sadlej_pVTZ
ABC
1.05063 0.10832 0.10015

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.777
H2 -0.911 0.000 1.390
H3 0.911 0.000 1.390
Cl4 0.000 1.484 -0.219
Cl5 0.000 -1.484 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09781.09781.78711.7871
H21.09781.82222.37042.3704
H31.09781.82222.37042.3704
Cl41.78712.37042.37042.9674
Cl51.78712.37042.37042.9674

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 112.182 H2 C1 Cl4 108.117
H2 C1 Cl5 108.117 H3 C1 Cl4 108.117
H3 C1 Cl5 108.117 Cl4 C1 Cl5 112.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability