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/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-957.921988
Energy at 298.15K-957.924501
HF Energy-957.921988
Nuclear repulsion energy130.582016
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/6-31G
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 3364 3038 3.90 102.44 0.10 0.18
2 A1 1600 1445 0.09 15.68 0.72 0.84
3 A1 699 631 23.20 34.17 0.13 0.24
4 A1 290 262 1.34 10.55 0.57 0.72
5 A2 1286 1161 0.00 17.71 0.75 0.86
6 B1 3470 3133 0.59 62.01 0.75 0.86
7 B1 970 876 1.65 5.71 0.75 0.86
8 B2 1423 1285 64.81 0.79 0.75 0.86
9 B2 754 680 160.34 22.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6927.8 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 6255.1 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/6-31G
ABC
1.02245 0.10334 0.09556

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.799
H2 -0.893 0.000 1.387
H3 0.893 0.000 1.387
Cl4 0.000 1.520 -0.223
Cl5 0.000 -1.520 -0.223

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.06901.06901.83111.8311
H21.06901.78542.38692.3869
H31.06901.78542.38692.3869
Cl41.83112.38692.38693.0394
Cl51.83112.38692.38693.0394

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 113.245 H2 C1 Cl4 107.873
H2 C1 Cl5 107.873 H3 C1 Cl4 107.873
H3 C1 Cl5 107.873 Cl4 C1 Cl5 112.185
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.585      
2 H 0.273      
3 H 0.273      
4 Cl 0.019      
5 Cl 0.019      


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 2.476 2.476
CHELPG 0.000 0.000 2.607 2.607
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.674 0.000 0.000
y 0.000 -36.694 0.000
z 0.000 0.000 -30.057
Traceless
 xyz
x 1.702 0.000 0.000
y 0.000 -5.828 0.000
z 0.000 0.000 4.127
Polar
3z2-r28.254
x2-y25.020
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.296 0.000 0.000
y 0.000 6.459 0.000
z 0.000 0.000 3.430


<r2> (average value of r2) Å2
<r2> 109.972
(<r2>)1/2 10.487