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

using model chemistry: QCISD/aug-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 QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-958.683514
Energy at 298.15K-958.686041
HF Energy-958.079223
Nuclear repulsion energy134.319657
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/aug-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 3148 3030 5.85      
2 A1 1500 1444 0.03      
3 A1 733 706 10.98      
4 A1 289 278 0.47      
5 A2 1204 1158 0.00      
6 B1 3222 3101 0.14      
7 B1 924 889 0.88      
8 B2 1319 1269 40.98      
9 B2 791 761 116.73      

Unscaled Zero Point Vibrational Energy (zpe) 6564.7 cm-1
Scaled (by 0.9624) Zero Point Vibrational Energy (zpe) 6317.9 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/aug-cc-pVTZ
ABC
1.07147 0.11001 0.10171

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.770
H2 -0.896 0.000 1.377
H3 0.896 0.000 1.377
Cl4 0.000 1.472 -0.217
Cl5 0.000 -1.472 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08241.08241.77271.7727
H21.08241.79232.34792.3479
H31.08241.79232.34792.3479
Cl41.77272.34792.34792.9448
Cl51.77272.34792.34792.9448

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 111.773 H2 C1 Cl4 108.198
H2 C1 Cl5 108.198 H3 C1 Cl4 108.198
H3 C1 Cl5 108.198 Cl4 C1 Cl5 112.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability