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

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-954.000496
Energy at 298.15K-954.002960
HF Energy-953.605557
Nuclear repulsion energy132.336825
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/3-21G*
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 3131 3009 5.69      
2 A1 1536 1476 0.07      
3 A1 681 655 12.73      
4 A1 285 274 0.64      
5 A2 1231 1184 0.00      
6 B1 3202 3077 0.17      
7 B1 926 890 2.14      
8 B2 1347 1294 33.39      
9 B2 712 684 106.40      

Unscaled Zero Point Vibrational Energy (zpe) 6525.3 cm-1
Scaled (by 0.9611) 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/3-21G*
ABC
1.03318 0.10692 0.09876

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.787
H2 -0.901 0.000 1.398
H3 0.901 0.000 1.398
Cl4 0.000 1.494 -0.221
Cl5 0.000 -1.494 -0.221

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08911.08911.80221.8022
H21.08911.80292.38052.3805
H31.08911.80292.38052.3805
Cl41.80222.38052.38052.9872
Cl51.80222.38052.38052.9872

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 111.726 H2 C1 Cl4 108.301
H2 C1 Cl5 108.301 H3 C1 Cl4 108.301
H3 C1 Cl5 108.301 Cl4 C1 Cl5 111.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability