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: BLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-959.644290
Energy at 298.15K-959.646670
HF Energy-959.644290
Nuclear repulsion energy131.672840
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 BLYP/6-31G(2df,p)
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 3028 6.53 86.69 0.08 0.15
2 A1 1411 1403 0.20 10.80 0.75 0.86
3 A1 668 665 12.27 13.75 0.09 0.16
4 A1 266 264 0.41 6.46 0.48 0.65
5 A2 1119 1113 0.00 7.36 0.75 0.86
6 B1 3127 3110 0.13 54.15 0.75 0.86
7 B1 869 864 1.24 2.51 0.75 0.86
8 B2 1238 1231 45.94 2.62 0.75 0.86
9 B2 671 667 163.67 2.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6206.5 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 6172.3 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 BLYP/6-31G(2df,p)
ABC
1.05543 0.10488 0.09723

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
H2 -0.909 0.000 1.384
H3 0.909 0.000 1.384
Cl4 0.000 1.508 -0.218
Cl5 0.000 -1.508 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09301.09301.80661.8066
H21.09301.81702.38062.3806
H31.09301.81702.38062.3806
Cl41.80662.38062.38063.0163
Cl51.80662.38062.38063.0163

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 112.445 H2 C1 Cl4 107.825
H2 C1 Cl5 107.825 H3 C1 Cl4 107.825
H3 C1 Cl5 107.825 Cl4 C1 Cl5 113.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.125      
2 H 0.179      
3 H 0.179      
4 Cl -0.116      
5 Cl -0.116      


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 1.704 1.704
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.096 0.000 0.000
y 0.000 -33.591 0.000
z 0.000 0.000 -29.452
Traceless
 xyz
x 0.425 0.000 0.000
y 0.000 -3.317 0.000
z 0.000 0.000 2.892
Polar
3z2-r25.783
x2-y22.495
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.888 0.000 0.000
y 0.000 7.260 0.000
z 0.000 0.000 4.584


<r2> (average value of r2) Å2
<r2> 107.649
(<r2>)1/2 10.375