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

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-958.888285
Energy at 298.15K-958.890810
HF Energy-958.063989
Nuclear repulsion energy134.688924
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 QCISD(T)=FULL/6-311+G(3df,2p)
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        
2 A1 1489 1489        
3 A1 735 735        
4 A1 291 291        
5 A2 1197 1197        
6 B1 3204 3204        
7 B1 915 915        
8 B2 1308 1308        
9 B2 792 792        

Unscaled Zero Point Vibrational Energy (zpe) 6530.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6530.9 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 QCISD(T)=FULL/6-311+G(3df,2p)
ABC
1.08081 0.11053 0.10224

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.896 0.000 1.375
H3 0.896 0.000 1.375
Cl4 0.000 1.469 -0.216
Cl5 0.000 -1.469 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08371.08371.76641.7664
H21.08371.79162.34332.3433
H31.08371.79162.34332.3433
Cl41.76642.34332.34332.9378
Cl51.76642.34332.34332.9378

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 111.507 H2 C1 Cl4 108.214
H2 C1 Cl5 108.214 H3 C1 Cl4 108.214
H3 C1 Cl5 108.214 Cl4 C1 Cl5 112.520
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability