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

using model chemistry: MP2=FULL/daug-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 MP2=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-958.741047
Energy at 298.15K-958.743578
HF Energy-958.079488
Nuclear repulsion energy135.212382
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/daug-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 3186 3186 4.62 99.03 0.04 0.08
2 A1 1506 1506 0.10 6.25 0.66 0.79
3 A1 748 748 10.09 16.12 0.06 0.11
4 A1 291 291 0.43 3.29 0.39 0.56
5 A2 1202 1202 0.00 1.65 0.75 0.86
6 B1 3233 3233 0.82 44.22 0.75 0.86
7 B1 922 922 1.27 0.32 0.75 0.86
8 B2 1310 1310 38.11 0.00 0.75 0.86
9 B2 805 805 119.05 3.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6601.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6601.8 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/daug-cc-pVTZ
ABC
1.08356 0.11157 0.10314

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.893 0.000 1.370
H3 0.893 0.000 1.370
Cl4 0.000 1.462 -0.216
Cl5 0.000 -1.462 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07841.07841.76071.7607
H21.07841.78542.33462.3346
H31.07841.78542.33462.3346
Cl41.76072.33462.33462.9241
Cl51.76072.33462.33462.9241

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 111.740 H2 C1 Cl4 108.218
H2 C1 Cl5 108.218 H3 C1 Cl4 108.218
H3 C1 Cl5 108.218 Cl4 C1 Cl5 112.275
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability