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

using model chemistry: QCISD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-958.427540
Energy at 298.15K-958.430084
HF Energy-957.988061
Nuclear repulsion energy134.024462
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/6-31G**
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 3196 3009 12.09      
2 A1 1526 1436 0.41      
3 A1 742 699 13.35      
4 A1 297 279 0.70      
5 A2 1236 1164 0.00      
6 B1 3275 3083 1.56      
7 B1 940 885 1.12      
8 B2 1366 1286 56.72      
9 B2 808 760 115.19      

Unscaled Zero Point Vibrational Energy (zpe) 6692.0 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 6299.8 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/6-31G**
ABC
1.08486 0.10899 0.10094

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.763
H2 -0.892 0.000 1.378
H3 0.892 0.000 1.378
Cl4 0.000 1.479 -0.216
Cl5 0.000 -1.479 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08361.08361.77351.7735
H21.08361.78432.35012.3501
H31.08361.78432.35012.3501
Cl41.77352.35012.35012.9588
Cl51.77352.35012.35012.9588

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 110.830 H2 C1 Cl4 108.243
H2 C1 Cl5 108.243 H3 C1 Cl4 108.243
H3 C1 Cl5 108.243 Cl4 C1 Cl5 113.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability