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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-958.423133
Energy at 298.15K-958.425687
HF Energy-957.989790
Nuclear repulsion energy134.501757
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/6-31+G**
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 3207 3012 8.60 86.12 0.09 0.16
2 A1 1513 1421 0.17 9.81 0.73 0.85
3 A1 750 704 12.21 14.10 0.08 0.14
4 A1 298 280 0.56 5.03 0.54 0.70
5 A2 1224 1150 0.00 9.77 0.75 0.86
6 B1 3292 3092 0.01 56.70 0.75 0.86
7 B1 947 889 1.38 1.94 0.75 0.86
8 B2 1369 1286 62.05 4.45 0.75 0.86
9 B2 812 763 126.67 5.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6706.1 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 6298.3 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/6-31+G**
ABC
1.09269 0.10978 0.10169

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.759
H2 -0.892 0.000 1.373
H3 0.892 0.000 1.373
Cl4 0.000 1.474 -0.215
Cl5 0.000 -1.474 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08261.08261.76671.7667
H21.08261.78342.34292.3429
H31.08261.78342.34292.3429
Cl41.76672.34292.34292.9480
Cl51.76672.34292.34292.9480

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 110.907 H2 C1 Cl4 108.217
H2 C1 Cl5 108.217 H3 C1 Cl4 108.217
H3 C1 Cl5 108.217 Cl4 C1 Cl5 113.090
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability