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

using model chemistry: B97D3/aug-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 B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-959.793502
Energy at 298.15K-959.795913
HF Energy-959.793502
Nuclear repulsion energy132.864292
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 B97D3/aug-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 3067 3020 7.82 105.53 0.05 0.09
2 A1 1427 1405 0.01 6.76 0.68 0.81
3 A1 676 665 11.25 17.66 0.06 0.12
4 A1 273 269 0.33 4.87 0.38 0.55
5 A2 1146 1129 0.00 1.73 0.75 0.86
6 B1 3146 3098 0.00 51.58 0.75 0.86
7 B1 886 872 1.20 0.45 0.75 0.86
8 B2 1258 1238 37.62 0.10 0.75 0.86
9 B2 672 661 167.85 2.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6274.7 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 6178.7 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 B97D3/aug-cc-pVTZ
ABC
1.07243 0.10688 0.09907

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.769
H2 -0.903 0.000 1.374
H3 0.903 0.000 1.374
Cl4 0.000 1.494 -0.217
Cl5 0.000 -1.494 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08681.08681.79001.7900
H21.08681.80572.36182.3618
H31.08681.80572.36182.3618
Cl41.79002.36182.36182.9879
Cl51.79002.36182.36182.9879

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 112.358 H2 C1 Cl4 107.855
H2 C1 Cl5 107.855 H3 C1 Cl4 107.855
H3 C1 Cl5 107.855 Cl4 C1 Cl5 113.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.013      
2 H 0.188      
3 H 0.188      
4 Cl -0.195      
5 Cl -0.195      


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 1.644 1.644
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.335 0.000 0.000
y 0.000 -33.897 0.000
z 0.000 0.000 -29.740
Traceless
 xyz
x 0.484 0.000 0.000
y 0.000 -3.360 0.000
z 0.000 0.000 2.876
Polar
3z2-r25.753
x2-y22.562
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.383 0.000 0.000
y 0.000 8.587 0.000
z 0.000 0.000 6.006


<r2> (average value of r2) Å2
<r2> 106.210
(<r2>)1/2 10.306