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

using model chemistry: CID/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CID/cc-pCVTZ
 hartrees
Energy at 0K-958.595277
Energy at 298.15K 
HF Energy-958.080085
Nuclear repulsion energy135.202391
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 CID/cc-pCVTZ
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 3235 3235 7.21      
2 A1 1537 1537 0.01      
3 A1 759 759 13.87      
4 A1 299 299 0.57      
5 A2 1238 1238 0.00      
6 B1 3312 3312 0.00      
7 B1 945 945 0.96      
8 B2 1356 1356 45.52      
9 B2 828 828 121.78      

Unscaled Zero Point Vibrational Energy (zpe) 6754.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6754.1 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 CID/cc-pCVTZ
ABC
1.09351 0.11122 0.10291

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.761
H2 -0.887 0.000 1.368
H3 0.887 0.000 1.368
Cl4 0.000 1.464 -0.215
Cl5 0.000 -1.464 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07511.07511.75971.7597
H21.07511.77482.33172.3317
H31.07511.77482.33172.3317
Cl41.75972.33172.33172.9288
Cl51.75972.33172.33172.9288

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 111.261 H2 C1 Cl4 108.241
H2 C1 Cl5 108.241 H3 C1 Cl4 108.241
H3 C1 Cl5 108.241 Cl4 C1 Cl5 112.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability