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

using model chemistry: PBEPBE/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/cc-pCVTZ
 hartrees
Energy at 0K-959.340032
Energy at 298.15K 
HF Energy-959.340032
Nuclear repulsion energy133.351946
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 PBEPBE/cc-pCVTZ
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 272 272 0.41 6.41 0.50 0.67
2 A1 695 695 10.90 11.39 0.08 0.15
3 A1 1406 1406 0.13 8.16 0.75 0.86
4 A1 3036 3036 7.65 106.42 0.05 0.10
5 A2 1129 1129 0.00 4.67 0.75 0.86
6 B1 871 871 1.77 1.51 0.75 0.86
7 B1 3112 3112 0.02 53.77 0.75 0.86
8 B2 708 708 153.11 2.85 0.75 0.86
9 B2 1234 1234 33.28 1.73 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6230.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6230.6 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 PBEPBE/cc-pCVTZ
ABC
1.07857 0.10778 0.09991

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.905 0.000 1.377
H3 0.905 0.000 1.377
Cl4 0.000 1.488 -0.216
Cl5 0.000 -1.488 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09231.09231.78171.7817
H21.09231.80952.35962.3596
H31.09231.80952.35962.3596
Cl41.78172.35962.35962.9750
Cl51.78172.35962.35962.9750

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 111.845 H2 C1 Cl4 107.962
H2 C1 Cl5 107.962 H3 C1 Cl4 107.962
H3 C1 Cl5 107.962 Cl4 C1 Cl5 113.213
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.181      
2 H 0.178      
3 H 0.178      
4 Cl -0.088      
5 Cl -0.088      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.603 1.603
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.225 0.000 0.000
y 0.000 -33.544 0.000
z 0.000 0.000 -29.686
Traceless
 xyz
x 0.390 0.000 0.000
y 0.000 -3.089 0.000
z 0.000 0.000 2.699
Polar
3z2-r25.398
x2-y22.319
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.991 0.000 0.000
y 0.000 7.485 0.000
z 0.000 0.000 4.840


<r2> (average value of r2) Å2
<r2> 105.419
(<r2>)1/2 10.267