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**

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**
 hartrees
Energy at 0K-959.638108
Energy at 298.15K-959.640488
HF Energy-959.638108
Nuclear repulsion energy131.102583
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**
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 3054 3030 8.99 97.55 0.09 0.17
2 A1 1430 1419 0.21 13.37 0.74 0.85
3 A1 664 659 13.94 13.98 0.11 0.21
4 A1 270 267 0.51 8.86 0.53 0.69
5 A2 1138 1129 0.00 13.15 0.75 0.86
6 B1 3137 3113 0.91 60.59 0.75 0.86
7 B1 876 869 1.99 4.20 0.75 0.86
8 B2 1259 1249 50.85 6.03 0.75 0.86
9 B2 663 658 176.21 3.76 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6245.0 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 6196.9 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**
ABC
1.05573 0.10368 0.09620

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
H2 -0.908 0.000 1.386
H3 0.908 0.000 1.386
Cl4 0.000 1.517 -0.218
Cl5 0.000 -1.517 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09391.09391.81361.8136
H21.09391.81552.38732.3873
H31.09391.81552.38732.3873
Cl41.81362.38732.38733.0338
Cl51.81362.38732.38733.0338

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 112.163 H2 C1 Cl4 107.809
H2 C1 Cl5 107.809 H3 C1 Cl4 107.809
H3 C1 Cl5 107.809 Cl4 C1 Cl5 113.528
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.337      
2 H 0.193      
3 H 0.193      
4 Cl -0.025      
5 Cl -0.025      


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 1.818 1.818
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.217 0.000 0.000
y 0.000 -33.919 0.000
z 0.000 0.000 -29.591
Traceless
 xyz
x 0.538 0.000 0.000
y 0.000 -3.515 0.000
z 0.000 0.000 2.977
Polar
3z2-r25.954
x2-y22.702
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.069 0.000 0.000
y 0.000 6.698 0.000
z 0.000 0.000 3.905


<r2> (average value of r2) Å2
<r2> 108.678
(<r2>)1/2 10.425