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

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

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/6-31+G**
 hartrees
Energy at 0K-958.433017
Energy at 298.15K-958.435556
HF Energy-957.989721
Nuclear repulsion energy133.976602
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/6-31+G**
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 3191 3017 10.29      
2 A1 1513 1430 0.35      
3 A1 738 698 12.35      
4 A1 295 278 0.60      
5 A2 1219 1153 0.00      
6 B1 3270 3092 0.31      
7 B1 942 890 1.04      
8 B2 1364 1290 64.31      
9 B2 802 758 121.80      

Unscaled Zero Point Vibrational Energy (zpe) 6666.8 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 6302.8 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/6-31+G**
ABC
1.08269 0.10895 0.10089

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.893 0.000 1.378
H3 0.893 0.000 1.378
Cl4 0.000 1.480 -0.216
Cl5 0.000 -1.480 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08381.08381.77451.7745
H21.08381.78602.35092.3509
H31.08381.78602.35092.3509
Cl41.77452.35092.35092.9593
Cl51.77452.35092.35092.9593

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 110.961 H2 C1 Cl4 108.227
H2 C1 Cl5 108.227 H3 C1 Cl4 108.227
H3 C1 Cl5 108.227 Cl4 C1 Cl5 112.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability