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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-958.493252
Energy at 298.15K-958.495792
HF Energy-958.042790
Nuclear repulsion energy133.850266
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/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 3136 3002 13.72      
2 A1 1494 1431 0.08      
3 A1 735 704 12.14      
4 A1 298 285 0.35      
5 A2 1236 1183 0.00      
6 B1 3210 3073 1.45      
7 B1 932 892 3.72      
8 B2 1365 1307 51.89      
9 B2 798 764 129.08      

Unscaled Zero Point Vibrational Energy (zpe) 6601.5 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 6320.2 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/6-311G*
ABC
1.08086 0.10876 0.10073

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.897 0.000 1.379
H3 0.897 0.000 1.379
Cl4 0.000 1.481 -0.216
Cl5 0.000 -1.481 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08771.08771.77561.7756
H21.08771.79442.35392.3539
H31.08771.79442.35392.3539
Cl41.77562.35392.35392.9618
Cl51.77562.35392.35392.9618

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 111.146 H2 C1 Cl4 108.176
H2 C1 Cl5 108.176 H3 C1 Cl4 108.176
H3 C1 Cl5 108.176 Cl4 C1 Cl5 113.026
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability