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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-36.697994
Energy at 298.15K-36.700425
HF Energy-36.697994
Nuclear repulsion energy35.354552
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 B3LYP/CEP-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 3135 3028 19.76 118.09 0.08 0.15
2 A1 1454 1405 0.34 12.98 0.71 0.83
3 A1 696 672 16.76 16.34 0.12 0.22
4 A1 274 264 0.45 10.38 0.57 0.72
5 A2 1156 1117 0.00 11.29 0.75 0.86
6 B1 3222 3112 4.89 62.33 0.75 0.86
7 B1 893 862 3.07 3.44 0.75 0.86
8 B2 1289 1245 63.87 3.43 0.75 0.86
9 B2 723 698 174.05 8.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6421.5 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 6201.3 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 B3LYP/CEP-31G*
ABC
1.04964 0.10488 0.09719

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.778
H2 -0.909 0.000 1.389
H3 0.909 0.000 1.389
Cl4 0.000 1.508 -0.219
Cl5 0.000 -1.508 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09561.09561.80801.8080
H21.09561.81882.38502.3850
H31.09561.81882.38502.3850
Cl41.80802.38502.38503.0162
Cl51.80802.38502.38503.0162

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 112.206 H2 C1 Cl4 107.916
H2 C1 Cl5 107.916 H3 C1 Cl4 107.916
H3 C1 Cl5 107.916 Cl4 C1 Cl5 113.048
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.297      
2 H 0.237      
3 H 0.237      
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 1.889 1.889
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.948 0.000 0.000
y 0.000 -32.723 0.000
z 0.000 0.000 -28.161
Traceless
 xyz
x 0.494 0.000 0.000
y 0.000 -3.668 0.000
z 0.000 0.000 3.174
Polar
3z2-r26.349
x2-y22.775
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.671 0.000 0.000
y 0.000 6.633 0.000
z 0.000 0.000 3.856


<r2> (average value of r2) Å2
<r2> 59.361
(<r2>)1/2 7.705