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: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-957.989886
Energy at 298.15K-957.992490
HF Energy-957.989886
Nuclear repulsion energy134.536939
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 HF/6-31+G**
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 3309 2992 9.98 89.46 0.10 0.18
2 A1 1599 1445 0.26 10.14 0.72 0.84
3 A1 771 697 20.96 21.89 0.10 0.19
4 A1 310 281 0.80 5.26 0.53 0.69
5 A2 1302 1177 0.00 9.64 0.75 0.86
6 B1 3393 3068 0.00 60.79 0.75 0.86
7 B1 988 893 0.59 1.94 0.75 0.86
8 B2 1436 1298 76.98 1.59 0.75 0.86
9 B2 838 758 160.92 12.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6973.1 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 6305.1 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 HF/6-31+G**
ABC
1.08921 0.10990 0.10174

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.763
H2 -0.887 0.000 1.369
H3 0.887 0.000 1.369
Cl4 0.000 1.473 -0.215
Cl5 0.000 -1.473 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07461.07461.76861.7686
H21.07461.77472.33842.3384
H31.07461.77472.33842.3384
Cl41.76862.33842.33842.9466
Cl51.76862.33842.33842.9466

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 111.337 H2 C1 Cl4 108.179
H2 C1 Cl5 108.179 H3 C1 Cl4 108.179
H3 C1 Cl5 108.179 Cl4 C1 Cl5 112.826
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.399      
2 H 0.216      
3 H 0.216      
4 Cl -0.016      
5 Cl -0.016      


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 2.033 2.033
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.742 0.000 0.000
y 0.000 -35.035 0.000
z 0.000 0.000 -30.018
Traceless
 xyz
x 0.785 0.000 0.000
y 0.000 -4.155 0.000
z 0.000 0.000 3.371
Polar
3z2-r26.741
x2-y23.293
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.627 0.000 0.000
y 0.000 6.457 0.000
z 0.000 0.000 4.277


<r2> (average value of r2) Å2
<r2> 104.345
(<r2>)1/2 10.215