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

using model chemistry: MP3=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-958.604024
Energy at 298.15K-958.606581
HF Energy-958.042942
Nuclear repulsion energy134.157833
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 MP3=FULL/6-311G*
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 3178 3178 11.03      
2 A1 1505 1505 0.01      
3 A1 746 746 11.93      
4 A1 301 301 0.37      
5 A2 1248 1248 0.00      
6 B1 3253 3253 0.69      
7 B1 937 937 4.11      
8 B2 1378 1378 49.98      
9 B2 813 813 123.70      

Unscaled Zero Point Vibrational Energy (zpe) 6678.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6678.8 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 MP3=FULL/6-311G*
ABC
1.08630 0.10924 0.10118

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.762
H2 -0.895 0.000 1.375
H3 0.895 0.000 1.375
Cl4 0.000 1.478 -0.215
Cl5 0.000 -1.478 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08441.08441.77171.7717
H21.08441.78912.34802.3480
H31.08441.78912.34802.3480
Cl41.77172.34802.34802.9553
Cl51.77172.34802.34802.9553

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 111.157 H2 C1 Cl4 108.171
H2 C1 Cl5 108.171 H3 C1 Cl4 108.171
H3 C1 Cl5 108.171 Cl4 C1 Cl5 113.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability