return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/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 PBEPBE/cc-pVTZ
 hartrees
Energy at 0K-959.329469
Energy at 298.15K-959.331892
HF Energy-959.329469
Nuclear repulsion energy133.124175
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-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 3044 3023 7.67 105.45 0.05 0.10
2 A1 1405 1396 0.10 8.18 0.75 0.86
3 A1 692 688 11.22 11.70 0.08 0.16
4 A1 271 270 0.41 6.64 0.51 0.67
5 A2 1128 1120 0.00 4.69 0.75 0.86
6 B1 3118 3097 0.03 52.98 0.75 0.86
7 B1 872 866 1.67 1.51 0.75 0.86
8 B2 1234 1226 33.50 1.64 0.75 0.86
9 B2 704 699 156.22 3.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6234.5 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 6191.5 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 PBEPBE/cc-pVTZ
ABC
1.07424 0.10742 0.09956

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.905 0.000 1.377
H3 0.905 0.000 1.377
Cl4 0.000 1.490 -0.216
Cl5 0.000 -1.490 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09171.09171.78541.7854
H21.09171.81082.36212.3621
H31.09171.81082.36212.3621
Cl41.78542.36212.36212.9802
Cl51.78542.36212.36212.9802

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 112.061 H2 C1 Cl4 107.926
H2 C1 Cl5 107.926 H3 C1 Cl4 107.926
H3 C1 Cl5 107.926 Cl4 C1 Cl5 113.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.081      
2 H 0.140      
3 H 0.140      
4 Cl -0.099      
5 Cl -0.099      


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 1.623 1.623
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.260 0.000 0.000
y 0.000 -33.650 0.000
z 0.000 0.000 -29.724
Traceless
 xyz
x 0.427 0.000 0.000
y 0.000 -3.158 0.000
z 0.000 0.000 2.732
Polar
3z2-r25.463
x2-y22.390
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.938 0.000 0.000
y 0.000 7.471 0.000
z 0.000 0.000 4.806


<r2> (average value of r2) Å2
<r2> 105.749
(<r2>)1/2 10.283