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

using model chemistry: MP2/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/cc-pVTZ
 hartrees
Energy at 0K-958.630008
Energy at 298.15K-958.632535
HF Energy-958.077619
Nuclear repulsion energy134.610841
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/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 3158 2999 6.96 96.17 0.06 0.11
2 A1 1483 1408 0.00 7.63 0.74 0.85
3 A1 740 703 12.08 11.49 0.08 0.15
4 A1 289 274 0.50 5.04 0.52 0.69
5 A2 1193 1133 0.00 4.51 0.75 0.86
6 B1 3240 3076 0.03 47.92 0.75 0.86
7 B1 917 870 1.15 1.25 0.75 0.86
8 B2 1302 1236 39.80 0.76 0.75 0.86
9 B2 796 756 122.17 5.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6558.7 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 6227.5 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 MP2/cc-pVTZ
ABC
1.07990 0.11039 0.10211

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
H2 -0.895 0.000 1.374
H3 0.895 0.000 1.374
Cl4 0.000 1.470 -0.216
Cl5 0.000 -1.470 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08191.08191.76781.7678
H21.08191.78952.34312.3431
H31.08191.78952.34312.3431
Cl41.76782.34312.34312.9397
Cl51.76782.34312.34312.9397

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 111.590 H2 C1 Cl4 108.199
H2 C1 Cl5 108.199 H3 C1 Cl4 108.199
H3 C1 Cl5 108.199 Cl4 C1 Cl5 112.499
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability