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

using model chemistry: QCISD(T)/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(T)/cc-pVTZ
 hartrees
Energy at 0K-958.694157
Energy at 298.15K-958.696657
HF Energy-958.077473
Nuclear repulsion energy133.895794
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(T)/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 3127 2966        
2 A1 1473 1398        
3 A1 721 684        
4 A1 283 269        
5 A2 1179 1118        
6 B1 3203 3039        
7 B1 906 859        
8 B2 1292 1225        
9 B2 775 735        

Unscaled Zero Point Vibrational Energy (zpe) 6479.3 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 6146.2 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(T)/cc-pVTZ
ABC
1.07142 0.10909 0.10093

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.770
H2 -0.897 0.000 1.378
H3 0.897 0.000 1.378
Cl4 0.000 1.479 -0.217
Cl5 0.000 -1.479 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08371.08371.77771.7777
H21.08371.79432.35262.3526
H31.08371.79432.35262.3526
Cl41.77772.35262.35262.9573
Cl51.77772.35262.35262.9573

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 111.757 H2 C1 Cl4 108.143
H2 C1 Cl5 108.143 H3 C1 Cl4 108.143
H3 C1 Cl5 108.143 Cl4 C1 Cl5 112.564
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability