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

using model chemistry: MP4/daug-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 MP4/daug-cc-pVTZ
 hartrees
Energy at 0K-958.713075
Energy at 298.15K-958.715565
HF Energy-958.079290
Nuclear repulsion energy133.950753
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 MP4/daug-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 3120 3120        
2 A1 1479 1479        
3 A1 720 720        
4 A1 283 283        
5 A2 1181 1181        
6 B1 3197 3197        
7 B1 910 910        
8 B2 1292 1292        
9 B2 770 770        

Unscaled Zero Point Vibrational Energy (zpe) 6475.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6475.4 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 MP4/daug-cc-pVTZ
ABC
1.06376 0.10947 0.10120

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.774
H2 -0.900 0.000 1.380
H3 0.900 0.000 1.380
Cl4 0.000 1.476 -0.218
Cl5 0.000 -1.476 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08501.08501.77801.7780
H21.08501.79992.35372.3537
H31.08501.79992.35372.3537
Cl41.77802.35372.35372.9520
Cl51.77802.35372.35372.9520

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 112.083 H2 C1 Cl4 108.147
H2 C1 Cl5 108.147 H3 C1 Cl4 108.147
H3 C1 Cl5 108.147 Cl4 C1 Cl5 112.225
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability