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

using model chemistry: QCISD/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/6-311+G(3df,2p)
 hartrees
Energy at 0K-958.652680
Energy at 298.15K-958.655218
HF Energy-958.064000
Nuclear repulsion energy134.614542
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/6-311+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 3144 2998 5.98      
2 A1 1501 1432 0.04      
3 A1 740 706 10.60      
4 A1 294 280 0.42      
5 A2 1208 1152 0.00      
6 B1 3218 3069 0.14      
7 B1 923 881 0.97      
8 B2 1323 1261 41.05      
9 B2 802 765 115.82      

Unscaled Zero Point Vibrational Energy (zpe) 6575.9 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 6271.5 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/6-311+G(3df,2p)
ABC
1.08060 0.11038 0.10211

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/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 -0.895 0.000 1.375
H3 0.895 0.000 1.375
Cl4 0.000 1.470 -0.216
Cl5 0.000 -1.470 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08311.08311.76731.7673
H21.08311.78992.34392.3439
H31.08311.78992.34392.3439
Cl41.76732.34392.34392.9398
Cl51.76732.34392.34392.9398

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 111.439 H2 C1 Cl4 108.224
H2 C1 Cl5 108.224 H3 C1 Cl4 108.224
H3 C1 Cl5 108.224 Cl4 C1 Cl5 112.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability